(7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal

C23H32F2O2 — CID 143909499

IUPAC(7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C=O)OCCCC
InChIInChI=1S/C23H32F2O2/c1-8-9-14-27-19(5)13-12-18(4)21(7)23(25)22(24)20(6)17(3)11-10-16(2)15-26/h12-13,15-17H,4-11,14H2,1-3H3/b13-12-,23-22-
InChIKeyLSQFWRDQIFXIIM-PBVGCSHXSA-N
MW378.50 g/mol
LogP6.94
Rot. Bonds14

About (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal

(7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal (PubChem CID 143909499) has the molecular formula C23H32F2O2 and a molecular weight of 378.50 g/mol. Its IUPAC name is (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal.

Molecular Properties

Compound Name(7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal
PubChem CID143909499
Molecular FormulaC23H32F2O2
Molecular Weight378.50 g/mol
Exact Mass378.24
IUPAC Name(7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal
SMILESC=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C=O)OCCCC
InChIInChI=1S/C23H32F2O2/c1-8-9-14-27-19(5)13-12-18(4)21(7)23(25)22(24)20(6)17(3)11-10-16(2)15-26/h12-13,15-17H,4-11,14H2,1-3H3/b13-12-,23-22-
InChIKeyLSQFWRDQIFXIIM-PBVGCSHXSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal with MolForge

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Related Compounds

(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienal
CID 143908826
(11Z)-13-butoxy-11,12-difluoro-5,6,9-trimethyl-10-methylidenetetradeca-11,13-dien-2-one
CID 144028462
(7Z,11Z)-13-ethoxy-7,8,11,12-tetrafluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal
CID 144156267
2-[4-(Difluoromethoxy)-2,6-dipropylcyclohexa-2,4-dien-1-yl]acetaldehyde
CID 153389602
3-[(3E,5E,7E,9E,11E,14E,16Z,18E)-12-ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl]propanal
CID 89368771
3-(12-Ethyl-11-methoxy-6,16-dimethylcycloicosa-3,5,7,9,11,14,16,18-octaen-1-yl)propanal
CID 123406867
ethane;(2R)-2-[[3-(3-methoxypropoxy)-4,6-dimethylcyclohexa-1,3-dien-1-yl]methyl]-3-methylbutanal
CID 144290281
cyclohexanecarbaldehyde;ethane;(3Z,5Z)-2-methoxy-5-methylhepta-1,3,5-triene
CID 145365728
(7Z)-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienal
CID 153603708
(5E,7E)-7-methoxy-3-methyl-5-prop-2-enylnona-5,7-dienal
CID 170209847

Frequently Asked Questions

What is the IUPAC name of (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal?
The IUPAC name of (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal (CID 143909499) is (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal.
What is the SMILES notation for (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal?
The canonical SMILES for (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal is C=C(/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)C(C)CCC(C)C=O)OCCCC.
What is the InChIKey of (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal?
The InChIKey is LSQFWRDQIFXIIM-PBVGCSHXSA-N. The full InChI is InChI=1S/C23H32F2O2/c1-8-9-14-27-19(5)13-12-18(4)21(7)23(25)22(24)20(6)17(3)11-10-16(2)15-26/h12-13,15-17H,4-11,14H2,1-3H3/b13-12-,23-22-.
What are the key properties of (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal?
(7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal has a molecular weight of 378.50 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,11Z)-13-butoxy-7,8-difluoro-2,5-dimethyl-6,9,10-trimethylidenetetradeca-7,11,13-trienal is sourced from PubChem (CID 143909499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).