(4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol

C15H21ClO — CID 121475344

IUPAC(4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol
SMILESC=C(CC)/C(O)=C\C(C(=C)C)=C(/Cl)C=C(C)C
InChIInChI=1S/C15H21ClO/c1-7-12(6)15(17)9-13(11(4)5)14(16)8-10(2)3/h8-9,17H,4,6-7H2,1-3,5H3/b14-13+,15-9+
InChIKeyRYHDJKNGBCITHR-FYXBLBNSSA-N
MW252.78 g/mol
LogP5.43
Rot. Bonds5

About (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol

(4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol (PubChem CID 121475344) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol.

Molecular Properties

Compound Name(4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol
PubChem CID121475344
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name(4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol
SMILESC=C(CC)/C(O)=C\C(C(=C)C)=C(/Cl)C=C(C)C
InChIInChI=1S/C15H21ClO/c1-7-12(6)15(17)9-13(11(4)5)14(16)8-10(2)3/h8-9,17H,4,6-7H2,1-3,5H3/b14-13+,15-9+
InChIKeyRYHDJKNGBCITHR-FYXBLBNSSA-N
XLogP5.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.78
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol?
The IUPAC name of (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol (CID 121475344) is (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol.
What is the SMILES notation for (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol?
The canonical SMILES for (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol is C=C(CC)/C(O)=C\C(C(=C)C)=C(/Cl)C=C(C)C.
What is the InChIKey of (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol?
The InChIKey is RYHDJKNGBCITHR-FYXBLBNSSA-N. The full InChI is InChI=1S/C15H21ClO/c1-7-12(6)15(17)9-13(11(4)5)14(16)8-10(2)3/h8-9,17H,4,6-7H2,1-3,5H3/b14-13+,15-9+.
What are the key properties of (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol?
(4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol has a molecular weight of 252.78 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-chloro-9-methyl-3-methylidene-6-prop-1-en-2-yldeca-4,6,8-trien-4-ol is sourced from PubChem (CID 121475344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).