2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene

C47H76N2O8 — CID 156746832

IUPAC2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene
SMILESC=C(C)C(=O)OCCOC(=O)Nc1ccc(C(C(C)C)C(C(C)C)C(C)C)cc1.C=CC.CC.CCC(c1ccc(NC(=O)OCCOC=O)cc1)C(C)C(C)C
InChIInChI=1S/C24H37NO4.C18H27NO4.C3H6.C2H6/c1-15(2)21(16(3)4)22(17(5)6)19-9-11-20(12-10-19)25-24(27)29-14-13-28-23(26)18(7)8;1-5-17(14(4)13(2)3)15-6-8-16(9-7-15)19-18(21)23-11-10-22-12-20;1-3-2;1-2/h9-12,15-17,21-22H,7,13-14H2,1-6,8H3,(H,25,27);6-9,12-14,17H,5,10-11H2,1-4H3,(H,19,21);3H,1H2,2H3;1-2H3
InChIKeyIHPFNMDSJLJQEW-UHFFFAOYSA-N
MW797.13 g/mol
LogP12.43
Rot. Bonds19

About 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene

2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene (PubChem CID 156746832) has the molecular formula C47H76N2O8 and a molecular weight of 797.13 g/mol. Its IUPAC name is 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene.

Molecular Properties

Compound Name2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene
PubChem CID156746832
Molecular FormulaC47H76N2O8
Molecular Weight797.13 g/mol
Exact Mass796.56
IUPAC Name2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene
SMILESC=C(C)C(=O)OCCOC(=O)Nc1ccc(C(C(C)C)C(C(C)C)C(C)C)cc1.C=CC.CC.CCC(c1ccc(NC(=O)OCCOC=O)cc1)C(C)C(C)C
InChIInChI=1S/C24H37NO4.C18H27NO4.C3H6.C2H6/c1-15(2)21(16(3)4)22(17(5)6)19-9-11-20(12-10-19)25-24(27)29-14-13-28-23(26)18(7)8;1-5-17(14(4)13(2)3)15-6-8-16(9-7-15)19-18(21)23-11-10-22-12-20;1-3-2;1-2/h9-12,15-17,21-22H,7,13-14H2,1-6,8H3,(H,25,27);6-9,12-14,17H,5,10-11H2,1-4H3,(H,19,21);3H,1H2,2H3;1-2H3
InChIKeyIHPFNMDSJLJQEW-UHFFFAOYSA-N
XLogP12.43
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.13
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 156746845
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
CID 118216431
2-[2-[4-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxycarbonylamino]phenyl]methyl]phenyl]acetyl]oxyethyl 2-methylprop-2-enoate
CID 165046610
2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-(2-methylprop-2-enoyloxy)butanoate;2-[2,6-dibromo-4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]ethyl 4-prop-2-enoyloxybutanoate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenoxy]carbonylamino]ethyl prop-2-enoate
CID 158885066
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene?
The IUPAC name of 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene (CID 156746832) is 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene.
What is the SMILES notation for 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene?
The canonical SMILES for 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene is C=C(C)C(=O)OCCOC(=O)Nc1ccc(C(C(C)C)C(C(C)C)C(C)C)cc1.C=CC.CC.CCC(c1ccc(NC(=O)OCCOC=O)cc1)C(C)C(C)C.
What is the InChIKey of 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene?
The InChIKey is IHPFNMDSJLJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4.C18H27NO4.C3H6.C2H6/c1-15(2)21(16(3)4)22(17(5)6)19-9-11-20(12-10-19)25-24(27)29-14-13-28-23(26)18(7)8;1-5-17(14(4)13(2)3)15-6-8-16(9-7-15)19-18(21)23-11-10-22-12-20;1-3-2;1-2/h9-12,15-17,21-22H,7,13-14H2,1-6,8H3,(H,25,27);6-9,12-14,17H,5,10-11H2,1-4H3,(H,19,21);3H,1H2,2H3;1-2H3.
What are the key properties of 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene?
2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene has a molecular weight of 797.13 g/mol, XLogP of 12.43, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,5-dimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl formate;2-[[4-(2,5-dimethyl-4-propan-2-ylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate;ethane;prop-1-ene is sourced from PubChem (CID 156746832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).