ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

C24H39NO4 — CID 156746845

IUPACethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Nc1ccc(C(C(C)C)C(C)C(C)C)cc1.CC
InChIInChI=1S/C22H33NO4.C2H6/c1-14(2)17(7)20(15(3)4)18-8-10-19(11-9-18)23-22(25)27-13-12-26-21(24)16(5)6;1-2/h8-11,14-15,17,20H,5,12-13H2,1-4,6-7H3,(H,23,25);1-2H3
InChIKeyLFPAYXYVWAYDFJ-UHFFFAOYSA-N
MW405.58 g/mol
LogP6.41
Rot. Bonds9

About ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate

ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 156746845) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID156746845
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Nameethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)Nc1ccc(C(C(C)C)C(C)C(C)C)cc1.CC
InChIInChI=1S/C22H33NO4.C2H6/c1-14(2)17(7)20(15(3)4)18-8-10-19(11-9-18)23-22(25)27-13-12-26-21(24)16(5)6;1-2/h8-11,14-15,17,20H,5,12-13H2,1-4,6-7H3,(H,23,25);1-2H3
InChIKeyLFPAYXYVWAYDFJ-UHFFFAOYSA-N
XLogP6.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
2-[(3-methylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 164980144
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-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-[4-[2-methoxy-1-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyloxy]phenyl]-2-oxoethyl]phenoxy]carbonyloxyethyl 2-methylprop-2-enoate
CID 54411581
[4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-(butoxycarbonylamino)benzoate
CID 118216431
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-[[4-[[4-[1-[2-[[4-[[4-(1-methoxypropan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 137397383
2-[[4-[[4-(butan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 142512779
[5-[(4-hydroxyphenyl)carbamoyloxy]-3-methylpentyl] N-(4-hydroxyphenyl)carbamate
CID 70350686

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate (CID 156746845) is ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)Nc1ccc(C(C(C)C)C(C)C(C)C)cc1.CC.
What is the InChIKey of ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is LFPAYXYVWAYDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4.C2H6/c1-14(2)17(7)20(15(3)4)18-8-10-19(11-9-18)23-22(25)27-13-12-26-21(24)16(5)6;1-2/h8-11,14-15,17,20H,5,12-13H2,1-4,6-7H3,(H,23,25);1-2H3.
What are the key properties of ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate?
ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 405.58 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[4-(2,4,5-trimethylhexan-3-yl)phenyl]carbamoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 156746845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).