1-(1-hydroxycycloheptyl)pent-4-en-1-one

C12H20O2 — CID 103450362

IUPAC1-(1-hydroxycycloheptyl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(O)CCCCCC1
InChIInChI=1S/C12H20O2/c1-2-3-8-11(13)12(14)9-6-4-5-7-10-12/h2,14H,1,3-10H2
InChIKeyLRNLDTGYUXAMFU-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.61
Rot. Bonds4

About 1-(1-hydroxycycloheptyl)pent-4-en-1-one

1-(1-hydroxycycloheptyl)pent-4-en-1-one (PubChem CID 103450362) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(1-hydroxycycloheptyl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(1-hydroxycycloheptyl)pent-4-en-1-one
PubChem CID103450362
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-(1-hydroxycycloheptyl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(O)CCCCCC1
InChIInChI=1S/C12H20O2/c1-2-3-8-11(13)12(14)9-6-4-5-7-10-12/h2,14H,1,3-10H2
InChIKeyLRNLDTGYUXAMFU-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxycycloheptyl)hex-5-en-1-one
CID 103450126
1-[1-(dimethylamino)cycloheptyl]pent-4-en-1-one
CID 79074639
2-bromo-1-(1-hydroxycyclohexyl)ethanone
CID 71436239
1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
CID 116569923
1-(1-hydroxycyclohexyl)tridecan-1-one
CID 103449729
1-[(pent-4-enoylamino)methyl]cycloheptane-1-carboxylic acid
CID 113310746
1-(1-hydroxycyclohexyl)-5-methylhexan-1-one
CID 103449709
ethane;1-piperidin-1-ylpent-4-en-1-one
CID 144506821
1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
CID 106982177
1-(4-methoxyoxan-4-yl)pent-4-en-1-one
CID 116748516
1-(1-aminocyclohexyl)hept-6-en-2-one
CID 116579053
1-(1-ethylcyclopentyl)oct-7-en-1-one
CID 107011252

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycycloheptyl)pent-4-en-1-one?
The IUPAC name of 1-(1-hydroxycycloheptyl)pent-4-en-1-one (CID 103450362) is 1-(1-hydroxycycloheptyl)pent-4-en-1-one.
What is the SMILES notation for 1-(1-hydroxycycloheptyl)pent-4-en-1-one?
The canonical SMILES for 1-(1-hydroxycycloheptyl)pent-4-en-1-one is C=CCCC(=O)C1(O)CCCCCC1.
What is the InChIKey of 1-(1-hydroxycycloheptyl)pent-4-en-1-one?
The InChIKey is LRNLDTGYUXAMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-8-11(13)12(14)9-6-4-5-7-10-12/h2,14H,1,3-10H2.
What are the key properties of 1-(1-hydroxycycloheptyl)pent-4-en-1-one?
1-(1-hydroxycycloheptyl)pent-4-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycycloheptyl)pent-4-en-1-one is sourced from PubChem (CID 103450362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).