(E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol

C20H39ClO — CID 175554426

IUPAC(E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol
SMILESCCCC(C)CCCC(C)CCC(/C=C(/Cl)C(C)O)C(C)C
InChIInChI=1S/C20H39ClO/c1-7-9-16(4)10-8-11-17(5)12-13-19(15(2)3)14-20(21)18(6)22/h14-19,22H,7-13H2,1-6H3/b20-14+
InChIKeyWNWOUSJRBRFNDS-XSFVSMFZSA-N
MW330.98 g/mol
LogP6.78
Rot. Bonds12

About (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol

(E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol (PubChem CID 175554426) has the molecular formula C20H39ClO and a molecular weight of 330.98 g/mol. Its IUPAC name is (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol.

Molecular Properties

Compound Name(E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol
PubChem CID175554426
Molecular FormulaC20H39ClO
Molecular Weight330.98 g/mol
Exact Mass330.27
IUPAC Name(E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol
SMILESCCCC(C)CCCC(C)CCC(/C=C(/Cl)C(C)O)C(C)C
InChIInChI=1S/C20H39ClO/c1-7-9-16(4)10-8-11-17(5)12-13-19(15(2)3)14-20(21)18(6)22/h14-19,22H,7-13H2,1-6H3/b20-14+
InChIKeyWNWOUSJRBRFNDS-XSFVSMFZSA-N
XLogP6.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.98
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol?
The IUPAC name of (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol (CID 175554426) is (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol.
What is the SMILES notation for (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol?
The canonical SMILES for (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol is CCCC(C)CCCC(C)CCC(/C=C(/Cl)C(C)O)C(C)C.
What is the InChIKey of (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol?
The InChIKey is WNWOUSJRBRFNDS-XSFVSMFZSA-N. The full InChI is InChI=1S/C20H39ClO/c1-7-9-16(4)10-8-11-17(5)12-13-19(15(2)3)14-20(21)18(6)22/h14-19,22H,7-13H2,1-6H3/b20-14+.
What are the key properties of (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol?
(E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol has a molecular weight of 330.98 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-8,12-dimethyl-5-propan-2-ylpentadec-3-en-2-ol is sourced from PubChem (CID 175554426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).