(2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one

C15H19ClO2 — CID 102452153

IUPAC(2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one
SMILESC/C(=C\Cl)C/C=C/C=C/CC[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C15H19ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h2-5,7,11-12,14H,6,8-10H2,1H3/b4-2+,5-3+,13-12+/t14-/m1/s1
InChIKeyCEOONFMQXSOFRK-DTSYYBRBSA-N
MW266.77 g/mol
LogP4.28
Rot. Bonds6

About (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one

(2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one (PubChem CID 102452153) has the molecular formula C15H19ClO2 and a molecular weight of 266.77 g/mol. Its IUPAC name is (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one
PubChem CID102452153
Molecular FormulaC15H19ClO2
Molecular Weight266.77 g/mol
Exact Mass266.11
IUPAC Name(2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one
SMILESC/C(=C\Cl)C/C=C/C=C/CC[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C15H19ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h2-5,7,11-12,14H,6,8-10H2,1H3/b4-2+,5-3+,13-12+/t14-/m1/s1
InChIKeyCEOONFMQXSOFRK-DTSYYBRBSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one (CID 102452153) is (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one is C/C(=C\Cl)C/C=C/C=C/CC[C@@H]1CC=CC(=O)O1.
What is the InChIKey of (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one?
The InChIKey is CEOONFMQXSOFRK-DTSYYBRBSA-N. The full InChI is InChI=1S/C15H19ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h2-5,7,11-12,14H,6,8-10H2,1H3/b4-2+,5-3+,13-12+/t14-/m1/s1.
What are the key properties of (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one?
(2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one has a molecular weight of 266.77 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 102452153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).