heptane;1-methyl-4-propan-2-ylcyclohexane

C17H36 — CID 145172646

IUPACheptane;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)CC1.CCCCCCC
InChIInChI=1S/C10H20.C7H16/c1-8(2)10-6-4-9(3)5-7-10;1-3-5-7-6-4-2/h8-10H,4-7H2,1-3H3;3-7H2,1-2H3
InChIKeyMKXHUWDZCCVQQN-UHFFFAOYSA-N
MW240.47 g/mol
LogP6.45
Rot. Bonds5

About heptane;1-methyl-4-propan-2-ylcyclohexane

heptane;1-methyl-4-propan-2-ylcyclohexane (PubChem CID 145172646) has the molecular formula C17H36 and a molecular weight of 240.47 g/mol. Its IUPAC name is heptane;1-methyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Nameheptane;1-methyl-4-propan-2-ylcyclohexane
PubChem CID145172646
Molecular FormulaC17H36
Molecular Weight240.47 g/mol
Exact Mass240.28
IUPAC Nameheptane;1-methyl-4-propan-2-ylcyclohexane
SMILESCC1CCC(C(C)C)CC1.CCCCCCC
InChIInChI=1S/C10H20.C7H16/c1-8(2)10-6-4-9(3)5-7-10;1-3-5-7-6-4-2/h8-10H,4-7H2,1-3H3;3-7H2,1-2H3
InChIKeyMKXHUWDZCCVQQN-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.47
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze heptane;1-methyl-4-propan-2-ylcyclohexane with MolForge

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

Launch Full Analysis

Related Compounds

methane;1-methyl-4-propan-2-ylcyclohexane
CID 178082994
N-hexyl-4-propan-2-ylcyclohexan-1-amine
CID 63421018
cis-(1S,4R)-1-methyl-4-propan-2-ylcycloheptane
CID 58254317
octan-2-ylcyclopropane
CID 18968125
N-methyl-1-(4-methylcyclohexyl)nonan-1-amine
CID 63415649
N-methyl-1-(4-propan-2-ylcyclohexyl)heptan-1-amine
CID 65425541
1-decyl-4-propan-2-ylpiperidine
CID 166461232
1-(4-methylcyclohexyl)octylhydrazine
CID 105210539
ethane;tris(methylcyclohexane);octane
CID 142912940
1-butan-2-yl-4-methylcyclohexane
CID 20676481
4-methylcyclohexan-1-amine;undecane
CID 175032759
N-pentyl-4-propan-2-ylcyclohexan-1-amine
CID 63418461

Frequently Asked Questions

What is the IUPAC name of heptane;1-methyl-4-propan-2-ylcyclohexane?
The IUPAC name of heptane;1-methyl-4-propan-2-ylcyclohexane (CID 145172646) is heptane;1-methyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for heptane;1-methyl-4-propan-2-ylcyclohexane?
The canonical SMILES for heptane;1-methyl-4-propan-2-ylcyclohexane is CC1CCC(C(C)C)CC1.CCCCCCC.
What is the InChIKey of heptane;1-methyl-4-propan-2-ylcyclohexane?
The InChIKey is MKXHUWDZCCVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20.C7H16/c1-8(2)10-6-4-9(3)5-7-10;1-3-5-7-6-4-2/h8-10H,4-7H2,1-3H3;3-7H2,1-2H3.
What are the key properties of heptane;1-methyl-4-propan-2-ylcyclohexane?
heptane;1-methyl-4-propan-2-ylcyclohexane has a molecular weight of 240.47 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;1-methyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 145172646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).