(3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol

C9H9Cl5O2 — CID 89351492

IUPAC(3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol
SMILESC=C(OC)/C(Cl)=C(O)\C(Cl)=C(/C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl5O2/c1-4(9(12,13)14)6(10)8(15)7(11)5(2)16-3/h15H,2H2,1,3H3/b6-4-,8-7-
InChIKeyDKJVCVWYTVTICI-MOIRPGTBSA-N
MW326.43 g/mol
LogP5.04
Rot. Bonds3

About (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol

(3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol (PubChem CID 89351492) has the molecular formula C9H9Cl5O2 and a molecular weight of 326.43 g/mol. Its IUPAC name is (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol.

Molecular Properties

Compound Name(3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol
PubChem CID89351492
Molecular FormulaC9H9Cl5O2
Molecular Weight326.43 g/mol
Exact Mass323.90
IUPAC Name(3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol
SMILESC=C(OC)/C(Cl)=C(O)\C(Cl)=C(/C)C(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl5O2/c1-4(9(12,13)14)6(10)8(15)7(11)5(2)16-3/h15H,2H2,1,3H3/b6-4-,8-7-
InChIKeyDKJVCVWYTVTICI-MOIRPGTBSA-N
XLogP5.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol with MolForge

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Related Compounds

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methyl 2-methoxy-N-prop-1-en-2-ylprop-2-enimidate
CID 155687621
3-chloro-2-methoxy-3-methylbut-1-ene
CID 144521086
2-methoxyprop-2-enoic acid;nitric acid
CID 174788096
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CID 169155066
methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
CID 139704869
(3Z)-3-chloro-2-methoxy-7-methylocta-1,3-diene
CID 102247674
(3E)-4-chloro-5-methoxyhexa-3,5-dien-2-ol
CID 167199503
(3Z)-3-chloro-4-methoxy-2-methylhexa-1,3-diene;ethane
CID 142330760
(E,3E)-2-chloro-3-(1-chloro-2-methoxyprop-2-enylidene)-N'-(2,2-dimethylpropyl)pent-1-ene-1,5-diamine
CID 118349732
fluoromethane;2-methoxyprop-1-ene
CID 143721713

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol?
The IUPAC name of (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol (CID 89351492) is (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol.
What is the SMILES notation for (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol?
The canonical SMILES for (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol is C=C(OC)/C(Cl)=C(O)\C(Cl)=C(/C)C(Cl)(Cl)Cl.
What is the InChIKey of (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol?
The InChIKey is DKJVCVWYTVTICI-MOIRPGTBSA-N. The full InChI is InChI=1S/C9H9Cl5O2/c1-4(9(12,13)14)6(10)8(15)7(11)5(2)16-3/h15H,2H2,1,3H3/b6-4-,8-7-.
What are the key properties of (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol?
(3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol has a molecular weight of 326.43 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5,7,7,7-pentachloro-2-methoxy-6-methylhepta-1,3,5-trien-4-ol is sourced from PubChem (CID 89351492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).