1-(cyclohexen-1-yl)undec-2-yn-1-one

C17H26O — CID 175351861

IUPAC1-(cyclohexen-1-yl)undec-2-yn-1-one
SMILESCCCCCCCCC#CC(=O)C1=CCCCC1
InChIInChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h13H,2-11,14H2,1H3
InChIKeyHHFCICMRKDWFRU-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.81
Rot. Bonds7

About 1-(cyclohexen-1-yl)undec-2-yn-1-one

1-(cyclohexen-1-yl)undec-2-yn-1-one (PubChem CID 175351861) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)undec-2-yn-1-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)undec-2-yn-1-one
PubChem CID175351861
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(cyclohexen-1-yl)undec-2-yn-1-one
SMILESCCCCCCCCC#CC(=O)C1=CCCCC1
InChIInChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h13H,2-11,14H2,1H3
InChIKeyHHFCICMRKDWFRU-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopenten-1-yl)tridecan-1-one
CID 103448100
S-octyl 2-(cyclohexen-1-yl)prop-2-enethioate
CID 10493043
1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one
CID 24773081
1-(cyclohexen-1-yl)ethanone;propane
CID 142317492
undec-3-yn-2-one
CID 15626863
heptadec-2-ynoic acid
CID 22600366
1-(2-bromophenyl)pentadec-2-yn-1-one
CID 162740011
pentyl cyclopentene-1-carboxylate
CID 86197593
1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
CID 102169250
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
carbonic acid;tetradec-7-yne
CID 90353944

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)undec-2-yn-1-one?
The IUPAC name of 1-(cyclohexen-1-yl)undec-2-yn-1-one (CID 175351861) is 1-(cyclohexen-1-yl)undec-2-yn-1-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)undec-2-yn-1-one?
The canonical SMILES for 1-(cyclohexen-1-yl)undec-2-yn-1-one is CCCCCCCCC#CC(=O)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)undec-2-yn-1-one?
The InChIKey is HHFCICMRKDWFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-12-15-17(18)16-13-10-9-11-14-16/h13H,2-11,14H2,1H3.
What are the key properties of 1-(cyclohexen-1-yl)undec-2-yn-1-one?
1-(cyclohexen-1-yl)undec-2-yn-1-one has a molecular weight of 246.39 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)undec-2-yn-1-one is sourced from PubChem (CID 175351861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).