3-prop-2-ynylcycloheptan-1-one

C10H14O — CID 14713480

IUPAC3-prop-2-ynylcycloheptan-1-one
SMILESC#CCC1CCCCC(=O)C1
InChIInChI=1S/C10H14O/c1-2-5-9-6-3-4-7-10(11)8-9/h1,9H,3-8H2
InChIKeyFSNDSHHYSSUTLK-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.16
Rot. Bonds1

About 3-prop-2-ynylcycloheptan-1-one

3-prop-2-ynylcycloheptan-1-one (PubChem CID 14713480) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-prop-2-ynylcycloheptan-1-one.

Molecular Properties

Compound Name3-prop-2-ynylcycloheptan-1-one
PubChem CID14713480
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3-prop-2-ynylcycloheptan-1-one
SMILESC#CCC1CCCCC(=O)C1
InChIInChI=1S/C10H14O/c1-2-5-9-6-3-4-7-10(11)8-9/h1,9H,3-8H2
InChIKeyFSNDSHHYSSUTLK-UHFFFAOYSA-N
XLogP2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methylcycloheptanone
CID 227397
2-Methylcycloheptanone
CID 543503
(3R)-3-methylcycloheptan-1-one
CID 11815867
Cyclohexanone, 2-(2-propynyl)-
CID 11040759
3-Methylcycloheptanone
CID 534955
1-Cyclohexyl-2-propyn-1-one
CID 10351753
2-Pent-4-ynylcyclopentan-1-one
CID 10855640
2,12-Dipropargylcyclododecanone
CID 15149364
3-Ethynyloctan-2-one
CID 12418366
3-Prop-2-ynylcyclohexan-1-one
CID 13095611
1-Cyclohexyl-3-butyn-2-one
CID 14261108
(4S)-4-methylcycloheptan-1-one
CID 12030668

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynylcycloheptan-1-one?
The IUPAC name of 3-prop-2-ynylcycloheptan-1-one (CID 14713480) is 3-prop-2-ynylcycloheptan-1-one.
What is the SMILES notation for 3-prop-2-ynylcycloheptan-1-one?
The canonical SMILES for 3-prop-2-ynylcycloheptan-1-one is C#CCC1CCCCC(=O)C1.
What is the InChIKey of 3-prop-2-ynylcycloheptan-1-one?
The InChIKey is FSNDSHHYSSUTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-2-5-9-6-3-4-7-10(11)8-9/h1,9H,3-8H2.
What are the key properties of 3-prop-2-ynylcycloheptan-1-one?
3-prop-2-ynylcycloheptan-1-one has a molecular weight of 150.22 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylcycloheptan-1-one is sourced from PubChem (CID 14713480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).