3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal

C11H18O — CID 130643882

IUPAC3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
SMILESCC1=CC[C@@H](C(C)CC=O)CC1
InChIInChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3/t10?,11-/m1/s1
InChIKeyVJYFMQREUJXCQV-RRKGBCIJSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds3

About 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal

3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal (PubChem CID 130643882) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal.

Molecular Properties

Compound Name3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
PubChem CID130643882
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal
SMILESCC1=CC[C@@H](C(C)CC=O)CC1
InChIInChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3/t10?,11-/m1/s1
InChIKeyVJYFMQREUJXCQV-RRKGBCIJSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal?
The IUPAC name of 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal (CID 130643882) is 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal.
What is the SMILES notation for 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal?
The canonical SMILES for 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal is CC1=CC[C@@H](C(C)CC=O)CC1.
What is the InChIKey of 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal?
The InChIKey is VJYFMQREUJXCQV-RRKGBCIJSA-N. The full InChI is InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3/t10?,11-/m1/s1.
What are the key properties of 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal?
3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal has a molecular weight of 166.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-4-methylcyclohex-3-en-1-yl]butanal is sourced from PubChem (CID 130643882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).