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

C18H30O3 — CID 90350376

IUPAC(4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2C)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-HZPDHXFCSA-N
MW294.44 g/mol
LogP4.26
Rot. Bonds9

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

(4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one (PubChem CID 90350376) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
PubChem CID90350376
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one
SMILESCCCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2C)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-HZPDHXFCSA-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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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one (CID 90350376) is (4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one is CCCCCCCC1(CC[C@H]2C=CC(=O)[C@@H]2C)OCCO1.
What is the InChIKey of (4S,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
The InChIKey is CQHDKPUVJUOFEH-HZPDHXFCSA-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,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one?
(4S,5R)-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,5R)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-methylcyclopent-2-en-1-one is sourced from PubChem (CID 90350376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).