(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene

C12H19ClO2 — CID 10878980

IUPAC(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene
SMILESCOC(/C=C(C)/C=C/C=C(\C)CCl)OC
InChIInChI=1S/C12H19ClO2/c1-10(8-12(14-3)15-4)6-5-7-11(2)9-13/h5-8,12H,9H2,1-4H3/b6-5+,10-8+,11-7+
InChIKeyYILXOVVFVUQPRX-DDUXJWAXSA-N
MW230.73 g/mol
LogP3.29
Rot. Bonds6

About (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene

(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene (PubChem CID 10878980) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene
PubChem CID10878980
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene
SMILESCOC(/C=C(C)/C=C/C=C(\C)CCl)OC
InChIInChI=1S/C12H19ClO2/c1-10(8-12(14-3)15-4)6-5-7-11(2)9-13/h5-8,12H,9H2,1-4H3/b6-5+,10-8+,11-7+
InChIKeyYILXOVVFVUQPRX-DDUXJWAXSA-N
XLogP3.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-1,8-dichloro-2,7-dimethylocta-2,4,6-triene
CID 58098457
[(E)-4-chloro-1-methoxy-3-methylbut-2-enyl] acetate
CID 88810997
(E)-N-[(E)-4,4-dimethoxy-2-methylbut-2-enyl]-4,4-dimethoxy-2-methylbut-2-en-1-amine
CID 11108516
(E)-1,1-dimethoxy-3-methylhept-2-ene
CID 13244487
(E)-4,4-dimethoxy-2-methylbut-2-enoic acid
CID 87276147
(2E)-1,1-dimethoxy-3,7-dimethylocta-2,6-diene
CID 5352435
5,5-dimethoxy-3-methylpent-3-en-2-one
CID 154128160
(5-chloro-4-methylpenta-1,3-dienyl)benzene
CID 79323612
31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-ol
CID 73229435
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15,16-pentamethylheptadeca-2,4,6,8,10,12,14-heptaen-1-ol
CID 58633476
2,6-dimethylocta-2,4,6-triene-1,1,8-triol
CID 88826789
dimethyl (2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaenedioate
CID 58913835

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene?
The IUPAC name of (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene (CID 10878980) is (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene.
What is the SMILES notation for (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene?
The canonical SMILES for (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene is COC(/C=C(C)/C=C/C=C(\C)CCl)OC.
What is the InChIKey of (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene?
The InChIKey is YILXOVVFVUQPRX-DDUXJWAXSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-10(8-12(14-3)15-4)6-5-7-11(2)9-13/h5-8,12H,9H2,1-4H3/b6-5+,10-8+,11-7+.
What are the key properties of (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene?
(2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene has a molecular weight of 230.73 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8-chloro-1,1-dimethoxy-3,7-dimethylocta-2,4,6-triene is sourced from PubChem (CID 10878980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).