(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol

C22H30Cl2O — CID 155322270

IUPAC(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol
SMILESC#C/C(Cl)=C(CCCCC)\C(Cl)=C(\O)C[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIInChI=1S/C22H30Cl2O/c1-6-8-9-10-19(20(23)7-2)22(24)21(25)14-17-13-16(5)11-12-18(17)15(3)4/h2,13,17-18,25H,3,6,8-12,14H2,1,4-5H3/b20-19+,22-21-/t17-,18-/m0/s1
InChIKeyPCMGWQWZTLWQBC-PSCRGUGHSA-N
MW381.39 g/mol
LogP7.64
Rot. Bonds8

About (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol

(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol (PubChem CID 155322270) has the molecular formula C22H30Cl2O and a molecular weight of 381.39 g/mol. Its IUPAC name is (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol.

Molecular Properties

Compound Name(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol
PubChem CID155322270
Molecular FormulaC22H30Cl2O
Molecular Weight381.39 g/mol
Exact Mass380.17
IUPAC Name(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol
SMILESC#C/C(Cl)=C(CCCCC)\C(Cl)=C(\O)C[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIInChI=1S/C22H30Cl2O/c1-6-8-9-10-19(20(23)7-2)22(24)21(25)14-17-13-16(5)11-12-18(17)15(3)4/h2,13,17-18,25H,3,6,8-12,14H2,1,4-5H3/b20-19+,22-21-/t17-,18-/m0/s1
InChIKeyPCMGWQWZTLWQBC-PSCRGUGHSA-N
XLogP7.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.39
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol?
The IUPAC name of (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol (CID 155322270) is (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol.
What is the SMILES notation for (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol?
The canonical SMILES for (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol is C#C/C(Cl)=C(CCCCC)\C(Cl)=C(\O)C[C@@H]1C=C(C)CC[C@H]1C(=C)C.
What is the InChIKey of (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol?
The InChIKey is PCMGWQWZTLWQBC-PSCRGUGHSA-N. The full InChI is InChI=1S/C22H30Cl2O/c1-6-8-9-10-19(20(23)7-2)22(24)21(25)14-17-13-16(5)11-12-18(17)15(3)4/h2,13,17-18,25H,3,6,8-12,14H2,1,4-5H3/b20-19+,22-21-/t17-,18-/m0/s1.
What are the key properties of (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol?
(Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol has a molecular weight of 381.39 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-3-chloro-4-(1-chloroprop-2-ynylidene)-1-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]non-2-en-2-ol is sourced from PubChem (CID 155322270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).