(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione

C20H34O2 — CID 56834684

IUPAC(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
SMILESC=C(C)[C@H]1CC[C@H](C)CC(=O)C[C@@H](C)CCC(=O)[C@H](C)CC1
InChIInChI=1S/C20H34O2/c1-14(2)18-9-6-15(3)12-19(21)13-16(4)7-11-20(22)17(5)8-10-18/h15-18H,1,6-13H2,2-5H3/t15-,16-,17+,18-/m0/s1
InChIKeyUJGSGRUKHMYDMU-FJIDUMEYSA-N
MW306.49 g/mol
LogP5.36
Rot. Bonds1

About (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione

(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione (PubChem CID 56834684) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione.

Molecular Properties

Compound Name(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
PubChem CID56834684
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione
SMILESC=C(C)[C@H]1CC[C@H](C)CC(=O)C[C@@H](C)CCC(=O)[C@H](C)CC1
InChIInChI=1S/C20H34O2/c1-14(2)18-9-6-15(3)12-19(21)13-16(4)7-11-20(22)17(5)8-10-18/h15-18H,1,6-13H2,2-5H3/t15-,16-,17+,18-/m0/s1
InChIKeyUJGSGRUKHMYDMU-FJIDUMEYSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione with MolForge

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Related Compounds

(+)-Dihydrocarvone
CID 22227
Tetrahydro-pseudo-ionone
CID 102604
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,3S,6R)-3-methyl-2-(3-oxobutyl)-6-prop-1-en-2-ylcycloheptan-1-one
CID 101910440

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
The IUPAC name of (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione (CID 56834684) is (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione.
What is the SMILES notation for (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
The canonical SMILES for (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione is C=C(C)[C@H]1CC[C@H](C)CC(=O)C[C@@H](C)CCC(=O)[C@H](C)CC1.
What is the InChIKey of (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
The InChIKey is UJGSGRUKHMYDMU-FJIDUMEYSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)18-9-6-15(3)12-19(21)13-16(4)7-11-20(22)17(5)8-10-18/h15-18H,1,6-13H2,2-5H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione?
(3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione has a molecular weight of 306.49 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10S,13S)-3,7,13-trimethyl-10-prop-1-en-2-ylcyclotetradecane-1,6-dione is sourced from PubChem (CID 56834684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).