heptane;methoxycyclopentane

C13H28O — CID 131735357

IUPACheptane;methoxycyclopentane
SMILESCCCCCCC.COC1CCCC1
InChIInChI=1S/C7H16.C6H12O/c1-3-5-7-6-4-2;1-7-6-4-2-3-5-6/h3-7H2,1-2H3;6H,2-5H2,1H3
InChIKeyYMTWOALHGRUKJC-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.55
Rot. Bonds5

About heptane;methoxycyclopentane

heptane;methoxycyclopentane (PubChem CID 131735357) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is heptane;methoxycyclopentane.

Molecular Properties

Compound Nameheptane;methoxycyclopentane
PubChem CID131735357
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Nameheptane;methoxycyclopentane
SMILESCCCCCCC.COC1CCCC1
InChIInChI=1S/C7H16.C6H12O/c1-3-5-7-6-4-2;1-7-6-4-2-3-5-6/h3-7H2,1-2H3;6H,2-5H2,1H3
InChIKeyYMTWOALHGRUKJC-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of heptane;methoxycyclopentane?
The IUPAC name of heptane;methoxycyclopentane (CID 131735357) is heptane;methoxycyclopentane.
What is the SMILES notation for heptane;methoxycyclopentane?
The canonical SMILES for heptane;methoxycyclopentane is CCCCCCC.COC1CCCC1.
What is the InChIKey of heptane;methoxycyclopentane?
The InChIKey is YMTWOALHGRUKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H12O/c1-3-5-7-6-4-2;1-7-6-4-2-3-5-6/h3-7H2,1-2H3;6H,2-5H2,1H3.
What are the key properties of heptane;methoxycyclopentane?
heptane;methoxycyclopentane has a molecular weight of 200.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;methoxycyclopentane is sourced from PubChem (CID 131735357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).