(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one

C20H32O2 — CID 10756926

IUPAC(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
SMILESC/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/C(=O)C1
InChIInChI=1S/C20H32O2/c1-15(2)18-9-8-17(4)14-19(21)13-16(3)7-6-11-20(5,22)12-10-18/h7,10,12,14-15,18,22H,6,8-9,11,13H2,1-5H3/b12-10+,16-7-,17-14+/t18-,20-/m1/s1
InChIKeyMZJKPKNXRRHNST-RXZIAZFYSA-N
MW304.47 g/mol
LogP4.99
Rot. Bonds1

About (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one

(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one (PubChem CID 10756926) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one.

Molecular Properties

Compound Name(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
PubChem CID10756926
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one
SMILESC/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/C(=O)C1
InChIInChI=1S/C20H32O2/c1-15(2)18-9-8-17(4)14-19(21)13-16(3)7-6-11-20(5,22)12-10-18/h7,10,12,14-15,18,22H,6,8-9,11,13H2,1-5H3/b12-10+,16-7-,17-14+/t18-,20-/m1/s1
InChIKeyMZJKPKNXRRHNST-RXZIAZFYSA-N
XLogP4.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?
The IUPAC name of (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one (CID 10756926) is (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one.
What is the SMILES notation for (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?
The canonical SMILES for (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one is C/C1=C/CC[C@@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/C(=O)C1.
What is the InChIKey of (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?
The InChIKey is MZJKPKNXRRHNST-RXZIAZFYSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)18-9-8-17(4)14-19(21)13-16(3)7-6-11-20(5,22)12-10-18/h7,10,12,14-15,18,22H,6,8-9,11,13H2,1-5H3/b12-10+,16-7-,17-14+/t18-,20-/m1/s1.
What are the key properties of (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one?
(2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one has a molecular weight of 304.47 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S,7E,9R,12E)-9-hydroxy-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-2,7,12-trien-1-one is sourced from PubChem (CID 10756926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).