1-methyl-4-pentylcycloheptane

C13H26 — CID 123318058

IUPAC1-methyl-4-pentylcycloheptane
SMILESCCCCCC1CCCC(C)CC1
InChIInChI=1S/C13H26/c1-3-4-5-8-13-9-6-7-12(2)10-11-13/h12-13H,3-11H2,1-2H3
InChIKeyCTQHOTCCNUARJD-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.78
Rot. Bonds4

About 1-methyl-4-pentylcycloheptane

1-methyl-4-pentylcycloheptane (PubChem CID 123318058) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 1-methyl-4-pentylcycloheptane.

Molecular Properties

Compound Name1-methyl-4-pentylcycloheptane
PubChem CID123318058
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name1-methyl-4-pentylcycloheptane
SMILESCCCCCC1CCCC(C)CC1
InChIInChI=1S/C13H26/c1-3-4-5-8-13-9-6-7-12(2)10-11-13/h12-13H,3-11H2,1-2H3
InChIKeyCTQHOTCCNUARJD-UHFFFAOYSA-N
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-methylcyclooctane
CID 123623113
1-methyl-4-propylcycloheptane
CID 90967653
1-methyl-3-octadecylcyclohexane
CID 175465709
hexane;pentylcyclopropane
CID 159592467
1-methyl-3-octylcyclohexane
CID 54298070
1-hexyl-4-(4-methylcyclohexyl)cyclohexane
CID 19850428
1-methyl-4-[4-(4-nonylcyclohexyl)cyclohexyl]cyclohexane
CID 54248901
tetradecane;undecylcyclopropane
CID 173215670
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pentylcycloheptane?
The IUPAC name of 1-methyl-4-pentylcycloheptane (CID 123318058) is 1-methyl-4-pentylcycloheptane.
What is the SMILES notation for 1-methyl-4-pentylcycloheptane?
The canonical SMILES for 1-methyl-4-pentylcycloheptane is CCCCCC1CCCC(C)CC1.
What is the InChIKey of 1-methyl-4-pentylcycloheptane?
The InChIKey is CTQHOTCCNUARJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-3-4-5-8-13-9-6-7-12(2)10-11-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-methyl-4-pentylcycloheptane?
1-methyl-4-pentylcycloheptane has a molecular weight of 182.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pentylcycloheptane is sourced from PubChem (CID 123318058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).