2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

C24H38O3 — CID 5318483

IUPAC2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-
InChIKeyYYCCUFKHCNSRIA-HJWRWDBZSA-N
MW374.57 g/mol
LogP6.63
Rot. Bonds16

About 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 5318483) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID5318483
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-
InChIKeyYYCCUFKHCNSRIA-HJWRWDBZSA-N
XLogP6.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 11100077
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
2-methoxy-6-(octoxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 11780922
2-[(Z)-heptadec-4-enyl]cyclohexa-2,5-diene-1,4-dione
CID 132556062
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458
2-methoxy-6-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 5001295
3-[(Z)-heptadec-10-enyl]-5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 5388009
[(2S)-1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentadecan-2-yl] acetate
CID 154496180
2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
2-heptylcyclohexa-2,5-diene-1,4-dione
CID 154029427
2-[2-hydroxy-6-methoxy-4-[(Z)-pentadec-10-enyl]phenyl]-5-methoxy-3-[(Z)-pentadec-10-enyl]cyclohexa-2,5-diene-1,4-dione
CID 102276389
(2R)-4-[(Z)-hexacos-17-enyl]-2-methyl-2H-furan-5-one
CID 10939489

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 5318483) is 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is YYCCUFKHCNSRIA-HJWRWDBZSA-N. The full InChI is InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-.
What are the key properties of 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 374.57 g/mol, XLogP of 6.63, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5318483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).