heptane;heptan-2-ol

C14H32O — CID 157400640

IUPACheptane;heptan-2-ol
SMILESCCCCCC(C)O.CCCCCCC
InChIInChI=1S/C7H16O.C7H16/c1-3-4-5-6-7(2)8;1-3-5-7-6-4-2/h7-8H,3-6H2,1-2H3;3-7H2,1-2H3
InChIKeyBNCPUKNCILDPDP-UHFFFAOYSA-N
MW216.41 g/mol
LogP4.92
Rot. Bonds8

About heptane;heptan-2-ol

heptane;heptan-2-ol (PubChem CID 157400640) has the molecular formula C14H32O and a molecular weight of 216.41 g/mol. Its IUPAC name is heptane;heptan-2-ol.

Molecular Properties

Compound Nameheptane;heptan-2-ol
PubChem CID157400640
Molecular FormulaC14H32O
Molecular Weight216.41 g/mol
Exact Mass216.25
IUPAC Nameheptane;heptan-2-ol
SMILESCCCCCC(C)O.CCCCCCC
InChIInChI=1S/C7H16O.C7H16/c1-3-4-5-6-7(2)8;1-3-5-7-6-4-2/h7-8H,3-6H2,1-2H3;3-7H2,1-2H3
InChIKeyBNCPUKNCILDPDP-UHFFFAOYSA-N
XLogP4.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-octadecan-2-ol
CID 25022019
docosan-2-ol
CID 14151025
octan-2-ol
CID 20083
henicosan-2-ol
CID 14151023
octan-2-ol;vanadium
CID 175998662
azane;tetradecan-2-ol
CID 172733454
(2R)-heptan-2-ol
CID 6992611
sodium;hydride;nonan-2-ol
CID 174316439
sodium;dodecan-2-ol;hydride
CID 174187549
heptan-2-ol;hydroxylamine
CID 88625997
(2S)-heptan-2-ol;hydrochloride
CID 141119609
methanamine;octadecan-2-ol;hydrochloride
CID 173318083

Frequently Asked Questions

What is the IUPAC name of heptane;heptan-2-ol?
The IUPAC name of heptane;heptan-2-ol (CID 157400640) is heptane;heptan-2-ol.
What is the SMILES notation for heptane;heptan-2-ol?
The canonical SMILES for heptane;heptan-2-ol is CCCCCC(C)O.CCCCCCC.
What is the InChIKey of heptane;heptan-2-ol?
The InChIKey is BNCPUKNCILDPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O.C7H16/c1-3-4-5-6-7(2)8;1-3-5-7-6-4-2/h7-8H,3-6H2,1-2H3;3-7H2,1-2H3.
What are the key properties of heptane;heptan-2-ol?
heptane;heptan-2-ol has a molecular weight of 216.41 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;heptan-2-ol is sourced from PubChem (CID 157400640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).