(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one

C18H30O3 — CID 68744252

IUPAC(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)C2C)OCCO1
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-11-18(20-13-14-21-18)12-10-16-8-9-17(19)15(16)2/h8-9,15-16H,3-7,10-14H2,1-2H3/t15?,16-/m1/s1
InChIKeyCQHDKPUVJUOFEH-OEMAIJDKSA-N
MW294.44 g/mol
LogP4.26
Rot. Bonds9

About (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one

(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one (PubChem CID 68744252) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
PubChem CID68744252
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)C2C)OCCO1
InChIInChI=1S/C18H30O3/c1-3-4-5-6-7-11-18(20-13-14-21-18)12-10-16-8-9-17(19)15(16)2/h8-9,15-16H,3-7,10-14H2,1-2H3/t15?,16-/m1/s1
InChIKeyCQHDKPUVJUOFEH-OEMAIJDKSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dioxadispiro[4.2.4.2]tetradec-11-en-10-one
CID 11138305
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
(4S,7S)-4-fluoro-7-[(4'S)-7'-fluorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-7'-yl]oct-1-en-3-one
CID 57135345
2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 11118947
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(6S,7S)-6-methyl-7-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohept-2-en-1-one
CID 134893699
4-Methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclohex-2-en-1-one
CID 135016162
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
4-[2-(2-Methyl-1,3-dioxolan-2-yl)ethyl]-4-prop-2-enylcyclohex-2-en-1-one
CID 139249584
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
4-(1,4-Dioxaspiro[4.5]decan-8-yl)cyclohex-2-en-1-one
CID 155930758
7-Cyclopent-2-en-1-yl-1,4-dioxaspiro[4.5]decan-8-one
CID 289533

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one (CID 68744252) is (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one is CCCCCCCC1(CC[C@H]2C=CC(=O)C2C)OCCO1.
What is the InChIKey of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
The InChIKey is CQHDKPUVJUOFEH-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-4-5-6-7-11-18(20-13-14-21-18)12-10-16-8-9-17(19)15(16)2/h8-9,15-16H,3-7,10-14H2,1-2H3/t15?,16-/m1/s1.
What are the key properties of (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
(4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one has a molecular weight of 294.44 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 68744252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).