10aH-heptalen-1-one

C12H10O — CID 91586350

IUPAC10aH-heptalen-1-one
SMILESO=C1C=CC=CC2=CC=CC=CC12
InChIInChI=1S/C12H10O/c13-12-9-5-4-7-10-6-2-1-3-8-11(10)12/h1-9,11H
InChIKeyMXKPLBKFHNVVCO-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.35
Rot. Bonds

About 10aH-heptalen-1-one

10aH-heptalen-1-one (PubChem CID 91586350) has the molecular formula C12H10O and a molecular weight of 170.21 g/mol. Its IUPAC name is 10aH-heptalen-1-one.

Molecular Properties

Compound Name10aH-heptalen-1-one
PubChem CID91586350
Molecular FormulaC12H10O
Molecular Weight170.21 g/mol
Exact Mass170.07
IUPAC Name10aH-heptalen-1-one
SMILESO=C1C=CC=CC2=CC=CC=CC12
InChIInChI=1S/C12H10O/c13-12-9-5-4-7-10-6-2-1-3-8-11(10)12/h1-9,11H
InChIKeyMXKPLBKFHNVVCO-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-bromocycloocta-2,4,6-trien-1-one
CID 71392363
6-(4-bromophenyl)cyclohexa-2,4-dien-1-one
CID 141208013
6-(2-chlorophenyl)cyclohexa-2,4-dien-1-one
CID 169094136
4aH-benzo[7]annulene;(E)-but-2-enedioic acid
CID 88793370
4-chloro-8aH-naphthalen-1-one
CID 91543564
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
(6R)-6-hydroxycyclohexa-2,4-dien-1-one
CID 122227918
8aH-naphthalene-1-carboxylic acid
CID 176533924
12bH-benzo[a]anthracen-10-one
CID 87813275
8aH-naphthalene-1-carboxamide
CID 176517042
2-(8aH-naphthalen-1-ylidene)-3,4-dihydronaphthalen-1-one
CID 87183547
1,3a-dihydroinden-4-one
CID 102087814

Frequently Asked Questions

What is the IUPAC name of 10aH-heptalen-1-one?
The IUPAC name of 10aH-heptalen-1-one (CID 91586350) is 10aH-heptalen-1-one.
What is the SMILES notation for 10aH-heptalen-1-one?
The canonical SMILES for 10aH-heptalen-1-one is O=C1C=CC=CC2=CC=CC=CC12.
What is the InChIKey of 10aH-heptalen-1-one?
The InChIKey is MXKPLBKFHNVVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O/c13-12-9-5-4-7-10-6-2-1-3-8-11(10)12/h1-9,11H.
What are the key properties of 10aH-heptalen-1-one?
10aH-heptalen-1-one has a molecular weight of 170.21 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10aH-heptalen-1-one is sourced from PubChem (CID 91586350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).