(6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol

C29H50O2 — CID 89256432

IUPAC(6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol
SMILESC=C(O)C(C)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C29H50O2/c1-21(13-9-15-24(4)26(6)30)11-8-12-22(2)14-10-19-29(7)20-18-27-17-16-23(3)25(5)28(27)31-29/h13,16-17,22-25,27-28,30H,6,8-12,14-15,18-20H2,1-5,7H3/b21-13+
InChIKeyAHBRDVCJLBCRQO-FYJGNVAPSA-N
MW430.72 g/mol
LogP8.79
Rot. Bonds12

About (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol

(6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol (PubChem CID 89256432) has the molecular formula C29H50O2 and a molecular weight of 430.72 g/mol. Its IUPAC name is (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol.

Molecular Properties

Compound Name(6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol
PubChem CID89256432
Molecular FormulaC29H50O2
Molecular Weight430.72 g/mol
Exact Mass430.38
IUPAC Name(6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol
SMILESC=C(O)C(C)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2C=CC(C)C(C)C2O1
InChIInChI=1S/C29H50O2/c1-21(13-9-15-24(4)26(6)30)11-8-12-22(2)14-10-19-29(7)20-18-27-17-16-23(3)25(5)28(27)31-29/h13,16-17,22-25,27-28,30H,6,8-12,14-15,18-20H2,1-5,7H3/b21-13+
InChIKeyAHBRDVCJLBCRQO-FYJGNVAPSA-N
XLogP8.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.72
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol?
The IUPAC name of (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol (CID 89256432) is (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol.
What is the SMILES notation for (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol?
The canonical SMILES for (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol is C=C(O)C(C)CC/C=C(\C)CCCC(C)CCCC1(C)CCC2C=CC(C)C(C)C2O1.
What is the InChIKey of (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol?
The InChIKey is AHBRDVCJLBCRQO-FYJGNVAPSA-N. The full InChI is InChI=1S/C29H50O2/c1-21(13-9-15-24(4)26(6)30)11-8-12-22(2)14-10-19-29(7)20-18-27-17-16-23(3)25(5)28(27)31-29/h13,16-17,22-25,27-28,30H,6,8-12,14-15,18-20H2,1-5,7H3/b21-13+.
What are the key properties of (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol?
(6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol has a molecular weight of 430.72 g/mol, XLogP of 8.79, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,6-dien-2-ol is sourced from PubChem (CID 89256432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).