(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one

C10H13ClO — CID 155358709

IUPAC(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one
SMILESC=C/C(C)=C(Cl)\C=C(/C)C(C)=O
InChIInChI=1S/C10H13ClO/c1-5-7(2)10(11)6-8(3)9(4)12/h5-6H,1H2,2-4H3/b8-6+,10-7+
InChIKeyBCRMERWWTMEYOK-NBANWCDVSA-N
MW184.67 g/mol
LogP3.22
Rot. Bonds3

About (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one

(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one (PubChem CID 155358709) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one
PubChem CID155358709
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one
SMILESC=C/C(C)=C(Cl)\C=C(/C)C(C)=O
InChIInChI=1S/C10H13ClO/c1-5-7(2)10(11)6-8(3)9(4)12/h5-6H,1H2,2-4H3/b8-6+,10-7+
InChIKeyBCRMERWWTMEYOK-NBANWCDVSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-4-chloro-3,6-dimethylocta-1,3,5,7-tetraene
CID 139683602
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
(3E)-3,4-dimethylhexa-3,5-dien-2-one
CID 45085191
3,6,6-trimethyl-5-methylidenehept-3-en-2-one
CID 123799744
(E)-5-methylhept-4-ene-2,3,6-trione
CID 6450443
(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
(Z)-3-methyl-4-oxopent-2-enethioic S-acid
CID 18944916
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
3,4-dimethylpenta-1,3-diene
CID 6713443
prop-2-enoyl chloride
CID 23168843
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
3,4-dichloropenta-1,3-diene
CID 91053470

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one (CID 155358709) is (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one is C=C/C(C)=C(Cl)\C=C(/C)C(C)=O.
What is the InChIKey of (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one?
The InChIKey is BCRMERWWTMEYOK-NBANWCDVSA-N. The full InChI is InChI=1S/C10H13ClO/c1-5-7(2)10(11)6-8(3)9(4)12/h5-6H,1H2,2-4H3/b8-6+,10-7+.
What are the key properties of (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one?
(3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one has a molecular weight of 184.67 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-chloro-3,6-dimethylocta-3,5,7-trien-2-one is sourced from PubChem (CID 155358709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).