(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one

C29H52O5 — CID 158516623

IUPAC(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one
SMILESCCCCCCCC1(CC[C@H]2[C@H](CC)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1
InChIInChI=1S/C29H52O5/c1-5-7-8-11-14-18-29(32-20-21-33-29)19-17-25-24(6-2)22-27(30)26(25)15-12-9-10-13-16-28(34-31)23(3)4/h9,12,23-26,28,31H,5-8,10-11,13-22H2,1-4H3/t24-,25+,26-,28?/m1/s1
InChIKeyWKIGFZVJRIYJNC-XGQFQGBFSA-N
MW480.73 g/mol
LogP7.73
Rot. Bonds18

About (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one

(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one (PubChem CID 158516623) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one
PubChem CID158516623
Molecular FormulaC29H52O5
Molecular Weight480.73 g/mol
Exact Mass480.38
IUPAC Name(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one
SMILESCCCCCCCC1(CC[C@H]2[C@H](CC)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1
InChIInChI=1S/C29H52O5/c1-5-7-8-11-14-18-29(32-20-21-33-29)19-17-25-24(6-2)22-27(30)26(25)15-12-9-10-13-16-28(34-31)23(3)4/h9,12,23-26,28,31H,5-8,10-11,13-22H2,1-4H3/t24-,25+,26-,28?/m1/s1
InChIKeyWKIGFZVJRIYJNC-XGQFQGBFSA-N
XLogP7.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one?
The IUPAC name of (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one (CID 158516623) is (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one?
The canonical SMILES for (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one is CCCCCCCC1(CC[C@H]2[C@H](CC)CC(=O)[C@@H]2CC=CCCCC(OO)C(C)C)OCCO1.
What is the InChIKey of (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one?
The InChIKey is WKIGFZVJRIYJNC-XGQFQGBFSA-N. The full InChI is InChI=1S/C29H52O5/c1-5-7-8-11-14-18-29(32-20-21-33-29)19-17-25-24(6-2)22-27(30)26(25)15-12-9-10-13-16-28(34-31)23(3)4/h9,12,23-26,28,31H,5-8,10-11,13-22H2,1-4H3/t24-,25+,26-,28?/m1/s1.
What are the key properties of (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one?
(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one has a molecular weight of 480.73 g/mol, XLogP of 7.73, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one is sourced from PubChem (CID 158516623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).