1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol

C12H22O2 — CID 121010601

IUPAC1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol
SMILESCCCCCC(O)CC1C=CCCO1
InChIInChI=1S/C12H22O2/c1-2-3-4-7-11(13)10-12-8-5-6-9-14-12/h5,8,11-13H,2-4,6-7,9-10H2,1H3
InChIKeyBQOOEPVGZCTEGD-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.66
Rot. Bonds6

About 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol

1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol (PubChem CID 121010601) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol
PubChem CID121010601
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol
SMILESCCCCCC(O)CC1C=CCCO1
InChIInChI=1S/C12H22O2/c1-2-3-4-7-11(13)10-12-8-5-6-9-14-12/h5,8,11-13H,2-4,6-7,9-10H2,1H3
InChIKeyBQOOEPVGZCTEGD-UHFFFAOYSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2R)-oxiran-2-yl]heptan-2-ol
CID 129387071
1-(oxolan-2-yl)heptan-2-ol
CID 62606693
icosan-9-ol
CID 11983377
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437
1-cycloheptyloctan-2-ol
CID 115783533
2-(2-octyldecyl)-1,3-dioxolane
CID 68995066

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol?
The IUPAC name of 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol (CID 121010601) is 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol?
The canonical SMILES for 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol is CCCCCC(O)CC1C=CCCO1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol?
The InChIKey is BQOOEPVGZCTEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-2-3-4-7-11(13)10-12-8-5-6-9-14-12/h5,8,11-13H,2-4,6-7,9-10H2,1H3.
What are the key properties of 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol?
1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol has a molecular weight of 198.31 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyran-6-yl)heptan-2-ol is sourced from PubChem (CID 121010601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).