(3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one

C20H32O — CID 162928614

IUPAC(3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
SMILESC/C1=C\CC[C@@H](C)CC(=O)C/C(C)=C/C=C(/C(C)C)CC1
InChIInChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,12,15,17H,6,8-9,11,13-14H2,1-5H3/b16-7+,18-10+,19-12+/t17-/m1/s1
InChIKeyYUNYFWSRJFQWRJ-UMLFSASFSA-N
MW288.48 g/mol
LogP6.02
Rot. Bonds1

About (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one

(3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one (PubChem CID 162928614) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one.

Molecular Properties

Compound Name(3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
PubChem CID162928614
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one
SMILESC/C1=C\CC[C@@H](C)CC(=O)C/C(C)=C/C=C(/C(C)C)CC1
InChIInChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,12,15,17H,6,8-9,11,13-14H2,1-5H3/b16-7+,18-10+,19-12+/t17-/m1/s1
InChIKeyYUNYFWSRJFQWRJ-UMLFSASFSA-N
XLogP6.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
The IUPAC name of (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one (CID 162928614) is (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one.
What is the SMILES notation for (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
The canonical SMILES for (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one is C/C1=C\CC[C@@H](C)CC(=O)C/C(C)=C/C=C(/C(C)C)CC1.
What is the InChIKey of (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
The InChIKey is YUNYFWSRJFQWRJ-UMLFSASFSA-N. The full InChI is InChI=1S/C20H32O/c1-15(2)19-11-9-16(3)7-6-8-17(4)13-20(21)14-18(5)10-12-19/h7,10,12,15,17H,6,8-9,11,13-14H2,1-5H3/b16-7+,18-10+,19-12+/t17-/m1/s1.
What are the key properties of (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one?
(3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one has a molecular weight of 288.48 g/mol, XLogP of 6.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,9E,13R)-3,9,13-trimethyl-6-propan-2-ylcyclotetradeca-3,5,9-trien-1-one is sourced from PubChem (CID 162928614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).