(2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione

C20H32O3 — CID 14218836

IUPAC(2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@@H](C)C(=O)C1
InChIInChI=1S/C20H32O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17H,1,6-12H2,2-5H3/t14-,15-,16-,17-/m1/s1
InChIKeyKJJHMXXVXCQXRS-QBPKDAKJSA-N
MW320.47 g/mol
LogP4.54
Rot. Bonds1

About (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione

(2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione (PubChem CID 14218836) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione.

Molecular Properties

Compound Name(2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione
PubChem CID14218836
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione
SMILESC=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@@H](C)C(=O)C1
InChIInChI=1S/C20H32O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17H,1,6-12H2,2-5H3/t14-,15-,16-,17-/m1/s1
InChIKeyKJJHMXXVXCQXRS-QBPKDAKJSA-N
XLogP4.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione with MolForge

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Related Compounds

(+)-Dihydrocarvone
CID 22227
1,6-Dihydrocarvone
CID 24473
Isopulegone
CID 10534862
cis-Dihydrocarvone
CID 443181
(1S,4S)-Dihydrocarvone
CID 443183
(2R,5S)-5-Methyl-2-(1-methylethenyl)cyclohexanone
CID 6432305
(+)-cis-Isopulegone
CID 443529
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-
CID 34645
(+)-Isodihydrocarvone
CID 443167
2-(2-Methyl-2-propenyl)cyclododecan-1-one
CID 14609940
(2S,3Z,7E,11R)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one
CID 162876514
(2S,3Z,7E,11S)-7,11-dimethyl-4-propan-2-yl-2-prop-1-en-2-ylcyclododeca-3,7-dien-1-one
CID 14781244

Frequently Asked Questions

What is the IUPAC name of (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione?
The IUPAC name of (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione (CID 14218836) is (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione.
What is the SMILES notation for (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione?
The canonical SMILES for (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione is C=C(C)[C@@H]1CC[C@@H](C)C(=O)CC[C@@H](C)CC(=O)C[C@@H](C)C(=O)C1.
What is the InChIKey of (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione?
The InChIKey is KJJHMXXVXCQXRS-QBPKDAKJSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)17-8-7-15(4)19(22)9-6-14(3)10-18(21)11-16(5)20(23)12-17/h14-17H,1,6-12H2,2-5H3/t14-,15-,16-,17-/m1/s1.
What are the key properties of (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione?
(2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione has a molecular weight of 320.47 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,10R,13R)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradecane-1,4,9-trione is sourced from PubChem (CID 14218836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).