ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C36H53NO7 — CID 137379951

IUPACethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1.COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O3.C17H19NO4/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h8,11,14-16H,9-10,12-13H2,1-7H3;3-11H,2,12-13H2,1H3,(H,18,19)/b11-8+,17-14+;
InChIKeySRXQAAXCSAYGJZ-REMOVKLSSA-N
MW611.82 g/mol
LogP8.67
Rot. Bonds17

About ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 137379951) has the molecular formula C36H53NO7 and a molecular weight of 611.82 g/mol. Its IUPAC name is ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID137379951
Molecular FormulaC36H53NO7
Molecular Weight611.82 g/mol
Exact Mass611.38
IUPAC Nameethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1.COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O3.C17H19NO4/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h8,11,14-16H,9-10,12-13H2,1-7H3;3-11H,2,12-13H2,1H3,(H,18,19)/b11-8+,17-14+;
InChIKeySRXQAAXCSAYGJZ-REMOVKLSSA-N
XLogP8.67
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.82
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 5366546
propan-2-yl (7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 6710719
1-methyl-4-propan-2-ylbenzene;propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 160907499
methyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
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CID 67919517
ethyl N-[2-[4-(4-chlorophenoxy)phenoxy]ethyl]carbamate
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ethyl N-[2-(3-amino-4-phenoxyphenoxy)ethyl]carbamate
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ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
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ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 137379951) is ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1.COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C.
What is the InChIKey of ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is SRXQAAXCSAYGJZ-REMOVKLSSA-N. The full InChI is InChI=1S/C19H34O3.C17H19NO4/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7;1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h8,11,14-16H,9-10,12-13H2,1-7H3;3-11H,2,12-13H2,1H3,(H,18,19)/b11-8+,17-14+;.
What are the key properties of ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 611.82 g/mol, XLogP of 8.67, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate;propan-2-yl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 137379951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).