(1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol

C20H32O2 — CID 14336533

IUPAC(1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol
SMILESC/C1=C\CC/C(C)=C/C=C(/C(C)C)[C@@H](O)C[C@](C)(O)/C=C/C1
InChIInChI=1S/C20H32O2/c1-15(2)18-12-11-17(4)9-6-8-16(3)10-7-13-20(5,22)14-19(18)21/h7-8,11-13,15,19,21-22H,6,9-10,14H2,1-5H3/b13-7+,16-8+,17-11+,18-12-/t19-,20+/m0/s1
InChIKeyCARDWPJQSUSFMN-BJOCBAGDSA-N
MW304.47 g/mol
LogP4.70
Rot. Bonds1

About (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol

(1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol (PubChem CID 14336533) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol.

Molecular Properties

Compound Name(1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol
PubChem CID14336533
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol
SMILESC/C1=C\CC/C(C)=C/C=C(/C(C)C)[C@@H](O)C[C@](C)(O)/C=C/C1
InChIInChI=1S/C20H32O2/c1-15(2)18-12-11-17(4)9-6-8-16(3)10-7-13-20(5,22)14-19(18)21/h7-8,11-13,15,19,21-22H,6,9-10,14H2,1-5H3/b13-7+,16-8+,17-11+,18-12-/t19-,20+/m0/s1
InChIKeyCARDWPJQSUSFMN-BJOCBAGDSA-N
XLogP4.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol?
The IUPAC name of (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol (CID 14336533) is (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol.
What is the SMILES notation for (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol?
The canonical SMILES for (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol is C/C1=C\CC/C(C)=C/C=C(/C(C)C)[C@@H](O)C[C@](C)(O)/C=C/C1.
What is the InChIKey of (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol?
The InChIKey is CARDWPJQSUSFMN-BJOCBAGDSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)18-12-11-17(4)9-6-8-16(3)10-7-13-20(5,22)14-19(18)21/h7-8,11-13,15,19,21-22H,6,9-10,14H2,1-5H3/b13-7+,16-8+,17-11+,18-12-/t19-,20+/m0/s1.
What are the key properties of (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol?
(1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol has a molecular weight of 304.47 g/mol, XLogP of 4.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4Z,6E,10E,13E)-1,7,11-trimethyl-4-propan-2-ylcyclotetradeca-4,6,10,13-tetraene-1,3-diol is sourced from PubChem (CID 14336533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).