acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide

C26H42ClNO7 — CID 20847478

IUPACacetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
SMILESCC(=O)O.CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@@H](O)CCC2=O)OC
InChIInChI=1S/C24H38ClNO5.C2H4O2/c1-3-4-5-6-8-11-19(30-2)12-9-7-10-13-22(29)26-17-18(16-25)24-21(28)15-14-20(27)23(24)31-24;1-2(3)4/h7,9,16,19-20,23,27H,3-6,8,10-15,17H2,1-2H3,(H,26,29);1H3,(H,3,4)/b9-7+,18-16-;/t19-,20-,23-,24+;/m0./s1
InChIKeyDDQAZBCVDNJVJF-NUWPRWQBSA-N
MW516.08 g/mol
LogP4.28
Rot. Bonds15

About acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide

acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide (PubChem CID 20847478) has the molecular formula C26H42ClNO7 and a molecular weight of 516.08 g/mol. Its IUPAC name is acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide.

Molecular Properties

Compound Nameacetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
PubChem CID20847478
Molecular FormulaC26H42ClNO7
Molecular Weight516.08 g/mol
Exact Mass515.26
IUPAC Nameacetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
SMILESCC(=O)O.CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@@H](O)CCC2=O)OC
InChIInChI=1S/C24H38ClNO5.C2H4O2/c1-3-4-5-6-8-11-19(30-2)12-9-7-10-13-22(29)26-17-18(16-25)24-21(28)15-14-20(27)23(24)31-24;1-2(3)4/h7,9,16,19-20,23,27H,3-6,8,10-15,17H2,1-2H3,(H,26,29);1H3,(H,3,4)/b9-7+,18-16-;/t19-,20-,23-,24+;/m0./s1
InChIKeyDDQAZBCVDNJVJF-NUWPRWQBSA-N
XLogP4.28
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.08
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide with MolForge

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Related Compounds

N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide
CID 162815356
[(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate
CID 162909176
(E,7S)-7-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]tetradec-4-enamide
CID 73425895
9-methoxyhexadec-2-enoic acid
CID 163192644
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide
CID 162845988
(E,7S)-7-methoxy-N-methyl-N-(2-phenylethyl)tetradec-4-enamide
CID 46185890
5-methoxyheptadec-2-enal
CID 91518911
(E,7S)-N-[(E,2Z)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
CID 10626553
(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
CID 6440427
2-[9-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxyoctadecanoylamino]acetic acid
CID 164508848

Frequently Asked Questions

What is the IUPAC name of acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide?
The IUPAC name of acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide (CID 20847478) is acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide.
What is the SMILES notation for acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide?
The canonical SMILES for acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide is CC(=O)O.CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@@H](O)CCC2=O)OC.
What is the InChIKey of acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide?
The InChIKey is DDQAZBCVDNJVJF-NUWPRWQBSA-N. The full InChI is InChI=1S/C24H38ClNO5.C2H4O2/c1-3-4-5-6-8-11-19(30-2)12-9-7-10-13-22(29)26-17-18(16-25)24-21(28)15-14-20(27)23(24)31-24;1-2(3)4/h7,9,16,19-20,23,27H,3-6,8,10-15,17H2,1-2H3,(H,26,29);1H3,(H,3,4)/b9-7+,18-16-;/t19-,20-,23-,24+;/m0./s1.
What are the key properties of acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide?
acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide has a molecular weight of 516.08 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide is sourced from PubChem (CID 20847478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).