1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one

C15H24O — CID 177042650

IUPAC1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@H]1CC(C(C)C)CC=C1C
InChIInChI=1S/C15H24O/c1-5-6-7-15(16)14-10-13(11(2)3)9-8-12(14)4/h5,8,11,13-14H,1,6-7,9-10H2,2-4H3/t13?,14-/m0/s1
InChIKeyQLMFAIYVVRUUFO-KZUDCZAMSA-N
MW220.36 g/mol
LogP4.15
Rot. Bonds5

About 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one

1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one (PubChem CID 177042650) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one
PubChem CID177042650
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@H]1CC(C(C)C)CC=C1C
InChIInChI=1S/C15H24O/c1-5-6-7-15(16)14-10-13(11(2)3)9-8-12(14)4/h5,8,11,13-14H,1,6-7,9-10H2,2-4H3/t13?,14-/m0/s1
InChIKeyQLMFAIYVVRUUFO-KZUDCZAMSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7-dimethylocta-2,6-dienyl)-1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)hexane-1,5-dione
CID 57035908
1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propan-2-one
CID 21260239
[1-(2-methyl-5-propan-2-ylcyclohex-2-en-1-yl)propylideneamino]urea
CID 2858583
1-(2-methyl-5-propan-2-ylcyclohexen-1-yl)pent-4-en-1-one
CID 177042654
tert-butyl-dimethyl-[(1R,5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]oxysilane
CID 134859193
1-(3-methylcyclopentyl)pent-4-en-1-one
CID 65403175
(4R)-4-propan-2-ylcyclohexene-1-carboxylic acid
CID 130944939
1-(4-propan-2-ylcyclohexen-1-yl)ethanone
CID 153373666
1,4-dimethyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 162973961
prop-2-enyl 2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141053851
ethane;1-(3-methylcyclohexyl)pent-4-en-1-one
CID 143043264
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
CID 116549717

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one (CID 177042650) is 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one is C=CCCC(=O)[C@H]1CC(C(C)C)CC=C1C.
What is the InChIKey of 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one?
The InChIKey is QLMFAIYVVRUUFO-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H24O/c1-5-6-7-15(16)14-10-13(11(2)3)9-8-12(14)4/h5,8,11,13-14H,1,6-7,9-10H2,2-4H3/t13?,14-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one?
1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one has a molecular weight of 220.36 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]pent-4-en-1-one is sourced from PubChem (CID 177042650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).