(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal

C10H16O — CID 76958477

IUPAC(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal
SMILESCC1=CC[C@H]([C@H](C)C=O)CC1
InChIInChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyUMEJBWOWZDRULR-ZJUUUORDSA-N
MW152.24 g/mol
LogP2.57
Rot. Bonds2

About (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal

(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal (PubChem CID 76958477) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal
PubChem CID76958477
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal
SMILESCC1=CC[C@H]([C@H](C)C=O)CC1
InChIInChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3/t9-,10+/m1/s1
InChIKeyUMEJBWOWZDRULR-ZJUUUORDSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.57
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'}

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Related Compounds

3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
CID 130643882
3-(4-methylcyclohex-3-en-1-yl)-2-methylidenebutanal
CID 15875413
(1E,5E,9E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
CID 171904454
1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-1,5,9-triene
CID 75094485
2-(4-methylcyclohex-3-en-1-yl)propane-1-thiol
CID 59610016
CID 10458509
CID 10458509
(E)-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one
CID 90805896
2-[(1S)-4-methylcyclohex-3-en-1-yl]-1-tritiopropan-1-ol
CID 10931690
4-(4-chlorobutan-2-yl)-1-methylcyclohexene
CID 123381181
(2S)-2-cyclopropylpropanal
CID 59475987
(2S)-2-[(1R)-cyclohex-3-en-1-yl]propanal
CID 129362209
5-methyl-1-[(1S)-4-methylcyclohex-3-en-1-yl]hex-4-en-1-ol
CID 122522261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal?
The IUPAC name of (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal (CID 76958477) is (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal.
What is the SMILES notation for (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal?
The canonical SMILES for (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal is CC1=CC[C@H]([C@H](C)C=O)CC1.
What is the InChIKey of (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal?
The InChIKey is UMEJBWOWZDRULR-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,7,9-10H,4-6H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal?
(2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal has a molecular weight of 152.24 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-4-methylcyclohex-3-en-1-yl]propanal is sourced from PubChem (CID 76958477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).