(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane

C13H23ClO — CID 144677825

IUPAC(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane
SMILESC=C(Cl)/C=C(\C(=C)C)C(C)(C)CO.CC
InChIInChI=1S/C11H17ClO.C2H6/c1-8(2)10(6-9(3)12)11(4,5)7-13;1-2/h6,13H,1,3,7H2,2,4-5H3;1-2H3/b10-6+;
InChIKeyVSJJNJIKBVTMIV-AAGWESIMSA-N
MW230.78 g/mol
LogP4.29
Rot. Bonds4

About (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane

(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane (PubChem CID 144677825) has the molecular formula C13H23ClO and a molecular weight of 230.78 g/mol. Its IUPAC name is (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane.

Molecular Properties

Compound Name(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane
PubChem CID144677825
Molecular FormulaC13H23ClO
Molecular Weight230.78 g/mol
Exact Mass230.14
IUPAC Name(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane
SMILESC=C(Cl)/C=C(\C(=C)C)C(C)(C)CO.CC
InChIInChI=1S/C11H17ClO.C2H6/c1-8(2)10(6-9(3)12)11(4,5)7-13;1-2/h6,13H,1,3,7H2,2,4-5H3;1-2H3/b10-6+;
InChIKeyVSJJNJIKBVTMIV-AAGWESIMSA-N
XLogP4.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane with MolForge

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Related Compounds

(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
2,2,3-trimethylbut-3-en-1-ol
CID 4606994
(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-ol
CID 143577466
(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
CID 144678723
(3Z)-2,4,4-trimethyl-3-(methylsulfanylmethylidene)pent-1-ene
CID 126513851
4-ethyl-3-ethylidene-2,4-dimethylhex-1-ene
CID 123616269
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
3-hydroxy-N,N,2,2-tetramethylpropanamide
CID 10510973
3-(1,1-difluoroethyl)-2-methylpenta-1,3-diene
CID 123321601
(3Z,5E)-2,5-dichloro-4-methylhepta-1,3,5-triene
CID 142202434
(1Z)-2-tert-butyl-N,3-dimethylbuta-1,3-dien-1-amine
CID 129132612

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane?
The IUPAC name of (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane (CID 144677825) is (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane.
What is the SMILES notation for (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane?
The canonical SMILES for (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane is C=C(Cl)/C=C(\C(=C)C)C(C)(C)CO.CC.
What is the InChIKey of (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane?
The InChIKey is VSJJNJIKBVTMIV-AAGWESIMSA-N. The full InChI is InChI=1S/C11H17ClO.C2H6/c1-8(2)10(6-9(3)12)11(4,5)7-13;1-2/h6,13H,1,3,7H2,2,4-5H3;1-2H3/b10-6+;.
What are the key properties of (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane?
(3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane has a molecular weight of 230.78 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-2,2-dimethyl-3-prop-1-en-2-ylhexa-3,5-dien-1-ol;ethane is sourced from PubChem (CID 144677825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).