(5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one

C12H17ClO — CID 156886732

IUPAC(5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one
SMILESC=C(Cl)/C(C)=C\C(=C/C)CCC(C)=O
InChIInChI=1S/C12H17ClO/c1-5-12(7-6-10(3)14)8-9(2)11(4)13/h5,8H,4,6-7H2,1-3H3/b9-8-,12-5-
InChIKeyKSGQJBRNLCTWMA-UUBDPURSSA-N
MW212.72 g/mol
LogP4.00
Rot. Bonds5

About (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one

(5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one (PubChem CID 156886732) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one.

Molecular Properties

Compound Name(5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one
PubChem CID156886732
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name(5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one
SMILESC=C(Cl)/C(C)=C\C(=C/C)CCC(C)=O
InChIInChI=1S/C12H17ClO/c1-5-12(7-6-10(3)14)8-9(2)11(4)13/h5,8H,4,6-7H2,1-3H3/b9-8-,12-5-
InChIKeyKSGQJBRNLCTWMA-UUBDPURSSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5Z,6Z)-8-chloro-5-ethylidenenona-6,8-dien-2-one
CID 156886752
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
hexane-2,5-dione
CID 8035
(4Z,5Z)-7-chloro-4-ethylideneocta-5,7-dienamide
CID 156886780
(2E,4Z)-6-chloro-N,N,5-trimethylhepta-2,4,6-triene-3-sulfonamide
CID 144809276
N-(2-chloroprop-2-enyl)-4-oxopentanamide
CID 115640756
4-ethylidene-N,6-dimethylhept-5-enamide
CID 123233077
5-chloro-2-methylhexa-2,5-dienoic acid
CID 91398542
N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]ethanimine
CID 123892997
2-chloropent-1-en-3-one
CID 12710524
ethane;1-[(3Z,5Z)-5-ethyl-3-methylhepta-1,3,5-trien-2-yl]-3-methylurea
CID 143344506
(E)-8-hydroxy-5-methylideneoct-6-en-2-one
CID 15853373

Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one?
The IUPAC name of (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one (CID 156886732) is (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one.
What is the SMILES notation for (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one?
The canonical SMILES for (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one is C=C(Cl)/C(C)=C\C(=C/C)CCC(C)=O.
What is the InChIKey of (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one?
The InChIKey is KSGQJBRNLCTWMA-UUBDPURSSA-N. The full InChI is InChI=1S/C12H17ClO/c1-5-12(7-6-10(3)14)8-9(2)11(4)13/h5,8H,4,6-7H2,1-3H3/b9-8-,12-5-.
What are the key properties of (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one?
(5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one has a molecular weight of 212.72 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-8-chloro-5-ethylidene-7-methylnona-6,8-dien-2-one is sourced from PubChem (CID 156886732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).