(7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene

C27H42O — CID 129308690

IUPAC(7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene
SMILESC=C=C(C)C(CC)CC/C=C\C(=C/C=C(\C)CC)OC/C(C)=C(\C)C(=C)CC
InChIInChI=1S/C27H42O/c1-10-21(5)18-19-27(28-20-24(8)25(9)22(6)11-2)17-15-14-16-26(13-4)23(7)12-3/h15,17-19,26H,3,6,10-11,13-14,16,20H2,1-2,4-5,7-9H3/b17-15-,21-18+,25-24+,27-19+
InChIKeyXWPOTUOECVCZLK-XNEGFEDKSA-N
MW382.63 g/mol
LogP8.64
Rot. Bonds13

About (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene

(7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene (PubChem CID 129308690) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene.

Molecular Properties

Compound Name(7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene
PubChem CID129308690
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name(7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene
SMILESC=C=C(C)C(CC)CC/C=C\C(=C/C=C(\C)CC)OC/C(C)=C(\C)C(=C)CC
InChIInChI=1S/C27H42O/c1-10-21(5)18-19-27(28-20-24(8)25(9)22(6)11-2)17-15-14-16-26(13-4)23(7)12-3/h15,17-19,26H,3,6,10-11,13-14,16,20H2,1-2,4-5,7-9H3/b17-15-,21-18+,25-24+,27-19+
InChIKeyXWPOTUOECVCZLK-XNEGFEDKSA-N
XLogP8.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene with MolForge

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Related Compounds

(3E,5E,7R,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene
CID 163002078
(3Z,5E,7S,10E)-7-ethoxy-3,7,11,15-tetramethylhexadeca-1,3,5,10,14-pentaene
CID 163002080
8-Methyl-1-propan-2-yl-4-(2,2,2-trifluoroethoxy)cycloocta-1,3,5-triene
CID 91033486
(1Z,3E,5E,7E,9E)-11-butyl-10-ethenyl-3-ethoxy-1,2-difluoro-14-methylpentadeca-1,3,5,7,9-pentaene
CID 126727542
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-[(Z)-prop-1-enoxy]octadeca-1,3,7,11-tetraene
CID 143772369
(3Z,7Z,11E)-2-butoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772417
(3Z,7Z,11Z)-3,4,11,12-tetrafluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
CID 143772429
(3Z,7Z,11E)-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidene-2-propoxyoctadeca-1,3,7,11-tetraene
CID 143772475
(3Z,7Z,11E)-2-ethoxy-3,4,11-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772534
(3Z,7Z,11E)-2-butoxy-3,4,12-trifluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772668
(3Z,7Z,11Z)-2-but-3-enoxy-3,4,11,12-tetrafluoro-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772692
(3Z,7Z,11E)-3,4,12-trifluoro-14-methyl-5,6,9,10,13-pentamethylidene-2-prop-2-enoxyoctadeca-1,3,7,11-tetraene
CID 143772743

Frequently Asked Questions

What is the IUPAC name of (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene?
The IUPAC name of (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene (CID 129308690) is (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene.
What is the SMILES notation for (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene?
The canonical SMILES for (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene is C=C=C(C)C(CC)CC/C=C\C(=C/C=C(\C)CC)OC/C(C)=C(\C)C(=C)CC.
What is the InChIKey of (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene?
The InChIKey is XWPOTUOECVCZLK-XNEGFEDKSA-N. The full InChI is InChI=1S/C27H42O/c1-10-21(5)18-19-27(28-20-24(8)25(9)22(6)11-2)17-15-14-16-26(13-4)23(7)12-3/h15,17-19,26H,3,6,10-11,13-14,16,20H2,1-2,4-5,7-9H3/b17-15-,21-18+,25-24+,27-19+.
What are the key properties of (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene?
(7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene has a molecular weight of 382.63 g/mol, XLogP of 8.64, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9E,11E)-9-[(E)-2,3-dimethyl-4-methylidenehex-2-enoxy]-4-ethyl-3,12-dimethyltetradeca-1,2,7,9,11-pentaene is sourced from PubChem (CID 129308690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).