[(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol

C12H13Cl3O — CID 167276479

IUPAC[(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol
SMILESC/C=c1/c(Cl)c(CO)cc/c1=C/C(Cl)CCl
InChIInChI=1S/C12H13Cl3O/c1-2-11-8(5-10(14)6-13)3-4-9(7-16)12(11)15/h2-5,10,16H,6-7H2,1H3/b8-5-,11-2+
InChIKeyCKTAHYCGBDITQE-GSXHGFPKSA-N
MW279.59 g/mol
LogP2.26
Rot. Bonds3

About [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol

[(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol (PubChem CID 167276479) has the molecular formula C12H13Cl3O and a molecular weight of 279.59 g/mol. Its IUPAC name is [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol
PubChem CID167276479
Molecular FormulaC12H13Cl3O
Molecular Weight279.59 g/mol
Exact Mass278.00
IUPAC Name[(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol
SMILESC/C=c1/c(Cl)c(CO)cc/c1=C/C(Cl)CCl
InChIInChI=1S/C12H13Cl3O/c1-2-11-8(5-10(14)6-13)3-4-9(7-16)12(11)15/h2-5,10,16H,6-7H2,1H3/b8-5-,11-2+
InChIKeyCKTAHYCGBDITQE-GSXHGFPKSA-N
XLogP2.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol (CID 167276479) is [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol is C/C=c1/c(Cl)c(CO)cc/c1=C/C(Cl)CCl.
What is the InChIKey of [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is CKTAHYCGBDITQE-GSXHGFPKSA-N. The full InChI is InChI=1S/C12H13Cl3O/c1-2-11-8(5-10(14)6-13)3-4-9(7-16)12(11)15/h2-5,10,16H,6-7H2,1H3/b8-5-,11-2+.
What are the key properties of [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol?
[(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 279.59 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,4Z)-2-chloro-4-(2,3-dichloropropylidene)-3-ethylidenecyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 167276479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).