ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol

C13H28O — CID 144511153

IUPACethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
SMILESC=C/C=C(/O)C(=C)C.CC.CC.CC
InChIInChI=1S/C7H10O.3C2H6/c1-4-5-7(8)6(2)3;3*1-2/h4-5,8H,1-2H2,3H3;3*1-2H3/b7-5+;;;
InChIKeyYIEBMIAUJVVODR-OACAQMFHSA-N
MW200.37 g/mol
LogP5.27
Rot. Bonds2

About ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol

ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol (PubChem CID 144511153) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Nameethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
PubChem CID144511153
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Nameethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
SMILESC=C/C=C(/O)C(=C)C.CC.CC.CC
InChIInChI=1S/C7H10O.3C2H6/c1-4-5-7(8)6(2)3;3*1-2/h4-5,8H,1-2H2,3H3;3*1-2H3/b7-5+;;;
InChIKeyYIEBMIAUJVVODR-OACAQMFHSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500200.37
LogP ≤ 55.27
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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Related Compounds

(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
N-methyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]acetamide
CID 143409642
ethane;(3Z,5E)-4-methyl-5-prop-1-en-2-ylocta-1,3,5,7-tetraene
CID 144917186
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
ethane;(3E)-5-methylhexa-1,3,5-triene-2,4-diol
CID 143687304
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
ethane;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 173217491
lithium;buta-1,3-diene;hydride;2-methylprop-2-enoic acid
CID 173229660
(3E)-3-iodo-2-methylhexa-1,3,5-triene
CID 122592605
(3E,4E)-4-hydroxy-3-propylidenehepta-4,6-dien-2-one
CID 143993556
ethane;(3E)-N-ethenyl-2-methylhexa-1,3,5-trien-3-amine
CID 143665734

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol?
The IUPAC name of ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol (CID 144511153) is ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol.
What is the SMILES notation for ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol?
The canonical SMILES for ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol is C=C/C=C(/O)C(=C)C.CC.CC.CC.
What is the InChIKey of ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol?
The InChIKey is YIEBMIAUJVVODR-OACAQMFHSA-N. The full InChI is InChI=1S/C7H10O.3C2H6/c1-4-5-7(8)6(2)3;3*1-2/h4-5,8H,1-2H2,3H3;3*1-2H3/b7-5+;;;.
What are the key properties of ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol?
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol has a molecular weight of 200.37 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol is sourced from PubChem (CID 144511153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).