(2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one

C20H32O2 — CID 24769978

IUPAC(2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
SMILESC/C1=C/C(=O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18,22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13-/t18-,20-/m1/s1
InChIKeyNADZCBHRMMBZFH-REXGYXJXSA-N
MW304.47 g/mol
LogP4.99
Rot. Bonds1

About (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one

(2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one (PubChem CID 24769978) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one.

Molecular Properties

Compound Name(2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
PubChem CID24769978
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one
SMILESC/C1=C/C(=O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18,22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13-/t18-,20-/m1/s1
InChIKeyNADZCBHRMMBZFH-REXGYXJXSA-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 (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
The IUPAC name of (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one (CID 24769978) is (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one.
What is the SMILES notation for (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
The canonical SMILES for (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one is C/C1=C/C(=O)C[C@](C)(O)/C=C/[C@H](C(C)C)CC/C(C)=C/CC1.
What is the InChIKey of (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
The InChIKey is NADZCBHRMMBZFH-REXGYXJXSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18,22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13-/t18-,20-/m1/s1.
What are the key properties of (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one?
(2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-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 (2Z,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-one is sourced from PubChem (CID 24769978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).