4-(3-methyl-5-propan-2-ylcyclohexyl)butanal

C14H26O — CID 170516795

IUPAC4-(3-methyl-5-propan-2-ylcyclohexyl)butanal
SMILESCC1CC(CCCC=O)CC(C(C)C)C1
InChIInChI=1S/C14H26O/c1-11(2)14-9-12(3)8-13(10-14)6-4-5-7-15/h7,11-14H,4-6,8-10H2,1-3H3
InChIKeyVQZPGMKTIUKUJD-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.06
Rot. Bonds5

About 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal

4-(3-methyl-5-propan-2-ylcyclohexyl)butanal (PubChem CID 170516795) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal.

Molecular Properties

Compound Name4-(3-methyl-5-propan-2-ylcyclohexyl)butanal
PubChem CID170516795
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name4-(3-methyl-5-propan-2-ylcyclohexyl)butanal
SMILESCC1CC(CCCC=O)CC(C(C)C)C1
InChIInChI=1S/C14H26O/c1-11(2)14-9-12(3)8-13(10-14)6-4-5-7-15/h7,11-14H,4-6,8-10H2,1-3H3
InChIKeyVQZPGMKTIUKUJD-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal?
The IUPAC name of 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal (CID 170516795) is 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal.
What is the SMILES notation for 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal?
The canonical SMILES for 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal is CC1CC(CCCC=O)CC(C(C)C)C1.
What is the InChIKey of 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal?
The InChIKey is VQZPGMKTIUKUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-11(2)14-9-12(3)8-13(10-14)6-4-5-7-15/h7,11-14H,4-6,8-10H2,1-3H3.
What are the key properties of 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal?
4-(3-methyl-5-propan-2-ylcyclohexyl)butanal has a molecular weight of 210.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-propan-2-ylcyclohexyl)butanal is sourced from PubChem (CID 170516795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).