(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid

C19H24O2 — CID 155935846

IUPAC(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)=CCCC1=CC[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H24O2/c1-14(2)7-6-8-15-11-12-17(19(20)21)18(13-15)16-9-4-3-5-10-16/h3-5,7,9-11,17-18H,6,8,12-13H2,1-2H3,(H,20,21)/t17-,18+/m0/s1
InChIKeyGZLLWIUBFDJKDF-ZWKOTPCHSA-N
MW284.40 g/mol
LogP4.94
Rot. Bonds5

About (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 155935846) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid
PubChem CID155935846
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC(C)=CCCC1=CC[C@H](C(=O)O)[C@@H](c2ccccc2)C1
InChIInChI=1S/C19H24O2/c1-14(2)7-6-8-15-11-12-17(19(20)21)18(13-15)16-9-4-3-5-10-16/h3-5,7,9-11,17-18H,6,8,12-13H2,1-2H3,(H,20,21)/t17-,18+/m0/s1
InChIKeyGZLLWIUBFDJKDF-ZWKOTPCHSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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2-Phenylpropionic acid
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CID 94391

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid (CID 155935846) is (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid is CC(C)=CCCC1=CC[C@H](C(=O)O)[C@@H](c2ccccc2)C1.
What is the InChIKey of (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is GZLLWIUBFDJKDF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H24O2/c1-14(2)7-6-8-15-11-12-17(19(20)21)18(13-15)16-9-4-3-5-10-16/h3-5,7,9-11,17-18H,6,8,12-13H2,1-2H3,(H,20,21)/t17-,18+/m0/s1.
What are the key properties of (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 155935846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).