heptalen-1-ol

C12H10O — CID 57470832

IUPACheptalen-1-ol
SMILESOC1=CC=CC=C2C=CC=CC=C12
InChIInChI=1S/C12H10O/c13-12-9-5-4-7-10-6-2-1-3-8-11(10)12/h1-9,13H
InChIKeyXEVURMSGKLOULL-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.98
Rot. Bonds

About heptalen-1-ol

heptalen-1-ol (PubChem CID 57470832) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is heptalen-1-ol.

Molecular Properties

Compound Nameheptalen-1-ol
PubChem CID57470832
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Nameheptalen-1-ol
SMILESOC1=CC=CC=C2C=CC=CC=C12
InChIInChI=1S/C12H10O/c13-12-9-5-4-7-10-6-2-1-3-8-11(10)12/h1-9,13H
InChIKeyXEVURMSGKLOULL-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of heptalen-1-ol?
The IUPAC name of heptalen-1-ol (CID 57470832) is heptalen-1-ol.
What is the SMILES notation for heptalen-1-ol?
The canonical SMILES for heptalen-1-ol is OC1=CC=CC=C2C=CC=CC=C12.
What is the InChIKey of heptalen-1-ol?
The InChIKey is XEVURMSGKLOULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c13-12-9-5-4-7-10-6-2-1-3-8-11(10)12/h1-9,13H.
What are the key properties of heptalen-1-ol?
heptalen-1-ol has a molecular weight of 170.21 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptalen-1-ol is sourced from PubChem (CID 57470832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).