1,3-diheptylcyclohexane

C20H40 — CID 19973333

IUPAC1,3-diheptylcyclohexane
SMILESCCCCCCCC1CCCC(CCCCCCC)C1
InChIInChI=1S/C20H40/c1-3-5-7-9-11-14-19-16-13-17-20(18-19)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyMELNPOIZEPXFHD-UHFFFAOYSA-N
MW280.54 g/mol
LogP7.51
Rot. Bonds12

About 1,3-diheptylcyclohexane

1,3-diheptylcyclohexane (PubChem CID 19973333) has the molecular formula C20H40 and a molecular weight of 280.54 g/mol. Its IUPAC name is 1,3-diheptylcyclohexane.

Molecular Properties

Compound Name1,3-diheptylcyclohexane
PubChem CID19973333
Molecular FormulaC20H40
Molecular Weight280.54 g/mol
Exact Mass280.31
IUPAC Name1,3-diheptylcyclohexane
SMILESCCCCCCCC1CCCC(CCCCCCC)C1
InChIInChI=1S/C20H40/c1-3-5-7-9-11-14-19-16-13-17-20(18-19)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyMELNPOIZEPXFHD-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.54
LogP ≤ 57.51
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

1,3-dipentylcyclohexane
CID 54105663
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
3-heptylcyclohexan-1-ol
CID 64515801
1,3-dipentylcyclohexane;methane;1-methyl-3-nonylcyclohexane;molecular hydrogen
CID 158750937
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
cis-(1S,3R)-1-ethoxy-3-pentylcyclohexane
CID 101096763
1-bromo-3-hexylcycloheptane
CID 64508523
1-chloro-3-octylcycloheptane
CID 64508409

Frequently Asked Questions

What is the IUPAC name of 1,3-diheptylcyclohexane?
The IUPAC name of 1,3-diheptylcyclohexane (CID 19973333) is 1,3-diheptylcyclohexane.
What is the SMILES notation for 1,3-diheptylcyclohexane?
The canonical SMILES for 1,3-diheptylcyclohexane is CCCCCCCC1CCCC(CCCCCCC)C1.
What is the InChIKey of 1,3-diheptylcyclohexane?
The InChIKey is MELNPOIZEPXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40/c1-3-5-7-9-11-14-19-16-13-17-20(18-19)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of 1,3-diheptylcyclohexane?
1,3-diheptylcyclohexane has a molecular weight of 280.54 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diheptylcyclohexane is sourced from PubChem (CID 19973333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).