2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione

C21H28O3 — CID 170254418

IUPAC2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)OC1=C([C@@H]2C=C(C)CCC2)C(=O)C=C(CCCCC)C1=O
InChIInChI=1S/C21H28O3/c1-5-6-7-10-17-13-18(22)19(16-11-8-9-15(4)12-16)21(20(17)23)24-14(2)3/h12-13,16H,2,5-11H2,1,3-4H3/t16-/m0/s1
InChIKeyVPHLLJCACVACNT-INIZCTEOSA-N
MW328.45 g/mol
LogP5.20
Rot. Bonds7

About 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione

2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione (PubChem CID 170254418) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione
PubChem CID170254418
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione
SMILESC=C(C)OC1=C([C@@H]2C=C(C)CCC2)C(=O)C=C(CCCCC)C1=O
InChIInChI=1S/C21H28O3/c1-5-6-7-10-17-13-18(22)19(16-11-8-9-15(4)12-16)21(20(17)23)24-14(2)3/h12-13,16H,2,5-11H2,1,3-4H3/t16-/m0/s1
InChIKeyVPHLLJCACVACNT-INIZCTEOSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione (CID 170254418) is 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione is C=C(C)OC1=C([C@@H]2C=C(C)CCC2)C(=O)C=C(CCCCC)C1=O.
What is the InChIKey of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is VPHLLJCACVACNT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-6-7-10-17-13-18(22)19(16-11-8-9-15(4)12-16)21(20(17)23)24-14(2)3/h12-13,16H,2,5-11H2,1,3-4H3/t16-/m0/s1.
What are the key properties of 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione?
2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 328.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentyl-3-prop-1-en-2-yloxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 170254418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).