(2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one

C20H32O — CID 163164303

IUPAC(2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)C(=O)C1
InChIInChI=1S/C20H32O/c1-15(2)19-13-12-17(4)9-6-8-16(3)10-7-11-18(5)20(21)14-19/h9-10,18-19H,1,6-8,11-14H2,2-5H3/b16-10+,17-9+/t18-,19-/m1/s1
InChIKeySDAKXOOFLBBHDI-QCJTURJVSA-N
MW288.48 g/mol
LogP6.02
Rot. Bonds1

About (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one

(2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one (PubChem CID 163164303) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one.

Molecular Properties

Compound Name(2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one
PubChem CID163164303
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one
SMILESC=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)C(=O)C1
InChIInChI=1S/C20H32O/c1-15(2)19-13-12-17(4)9-6-8-16(3)10-7-11-18(5)20(21)14-19/h9-10,18-19H,1,6-8,11-14H2,2-5H3/b16-10+,17-9+/t18-,19-/m1/s1
InChIKeySDAKXOOFLBBHDI-QCJTURJVSA-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 (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one?
The IUPAC name of (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one (CID 163164303) is (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one.
What is the SMILES notation for (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one?
The canonical SMILES for (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one is C=C(C)[C@@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@H](C)C(=O)C1.
What is the InChIKey of (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one?
The InChIKey is SDAKXOOFLBBHDI-QCJTURJVSA-N. The full InChI is InChI=1S/C20H32O/c1-15(2)19-13-12-17(4)9-6-8-16(3)10-7-11-18(5)20(21)14-19/h9-10,18-19H,1,6-8,11-14H2,2-5H3/b16-10+,17-9+/t18-,19-/m1/s1.
What are the key properties of (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one?
(2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-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 (2R,5E,9E,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-5,9-dien-1-one is sourced from PubChem (CID 163164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).