(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid

C20H32O4 — CID 163004727

IUPAC(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](CC[C@H](C)CC(=O)O)[C@]1(C)CCC(=O)O
InChIInChI=1S/C20H32O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,14,16-17H,1,6,8-12H2,2-5H3,(H,21,22)(H,23,24)/t14-,16+,17+,20+/m0/s1
InChIKeyQWRPJDGRCGZWSK-CNVJLJKISA-N
MW336.47 g/mol
LogP4.91
Rot. Bonds9

About (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid

(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid (PubChem CID 163004727) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid
PubChem CID163004727
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid
SMILESC=C(C)[C@H]1CC=C(C)[C@@H](CC[C@H](C)CC(=O)O)[C@]1(C)CCC(=O)O
InChIInChI=1S/C20H32O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,14,16-17H,1,6,8-12H2,2-5H3,(H,21,22)(H,23,24)/t14-,16+,17+,20+/m0/s1
InChIKeyQWRPJDGRCGZWSK-CNVJLJKISA-N
XLogP4.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid (CID 163004727) is (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid is C=C(C)[C@H]1CC=C(C)[C@@H](CC[C@H](C)CC(=O)O)[C@]1(C)CCC(=O)O.
What is the InChIKey of (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid?
The InChIKey is QWRPJDGRCGZWSK-CNVJLJKISA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)16-9-7-15(4)17(8-6-14(3)12-19(23)24)20(16,5)11-10-18(21)22/h7,14,16-17H,1,6,8-12H2,2-5H3,(H,21,22)(H,23,24)/t14-,16+,17+,20+/m0/s1.
What are the key properties of (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid?
(3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid has a molecular weight of 336.47 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1R,5R,6R)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163004727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).