(3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid

C20H36O2 — CID 137348297

IUPAC(3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid
SMILESC[C@H](CCC[C@@H](C)CC(=O)O)CC[C@H]1[C@@H](C)CC=CC1(C)C
InChIInChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1
InChIKeyIUMIJQXLDMMXRF-BDXSIMOUSA-N
MW308.51 g/mol
LogP5.92
Rot. Bonds9

About (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid

(3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid (PubChem CID 137348297) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid.

Molecular Properties

Compound Name(3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid
PubChem CID137348297
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid
SMILESC[C@H](CCC[C@@H](C)CC(=O)O)CC[C@H]1[C@@H](C)CC=CC1(C)C
InChIInChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1
InChIKeyIUMIJQXLDMMXRF-BDXSIMOUSA-N
XLogP5.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
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 (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid?
The IUPAC name of (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid (CID 137348297) is (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid.
What is the SMILES notation for (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid?
The canonical SMILES for (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid is C[C@H](CCC[C@@H](C)CC(=O)O)CC[C@H]1[C@@H](C)CC=CC1(C)C.
What is the InChIKey of (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid?
The InChIKey is IUMIJQXLDMMXRF-BDXSIMOUSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1.
What are the key properties of (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid?
(3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid has a molecular weight of 308.51 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid is sourced from PubChem (CID 137348297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).