2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal

C10H14O — CID 24807193

IUPAC2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,10H,2,4-6H2,1H3/t10-/m1/s1
InChIKeySKLHKDRZYVWVQX-SNVBAGLBSA-N
MW150.22 g/mol
LogP2.49
Rot. Bonds2

About 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal

2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal (PubChem CID 24807193) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal.

Molecular Properties

Compound Name2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal
PubChem CID24807193
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal
SMILESC=C(C=O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,10H,2,4-6H2,1H3/t10-/m1/s1
InChIKeySKLHKDRZYVWVQX-SNVBAGLBSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Citronellal
CID 7794
Perillaldehyde
CID 16441
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
Myrtenal
CID 61130
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
alpha-Cyclocitral
CID 94143
1-p-Menthen-9-al
CID 520440
Perillaldehyde, (-)-
CID 2724159
(S)-(-)-Citronellal
CID 443157
Vertonal
CID 101150
Myrtenal, (A+-)-
CID 1201529
2,4-Dimethyl-3-cyclohexene carboxaldehyde
CID 93375

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
The IUPAC name of 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal (CID 24807193) is 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal.
What is the SMILES notation for 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
The canonical SMILES for 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal is C=C(C=O)[C@@H]1CC=C(C)CC1.
What is the InChIKey of 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
The InChIKey is SKLHKDRZYVWVQX-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H14O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,10H,2,4-6H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal?
2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal has a molecular weight of 150.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enal is sourced from PubChem (CID 24807193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).