ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene

C17H26O — CID 145162668

IUPACethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
SMILESC=C/C(=C\C=C/CC)c1ccccc1.CC.CO
InChIInChI=1S/C14H16.C2H6.CH4O/c1-3-5-7-10-13(4-2)14-11-8-6-9-12-14;2*1-2/h4-12H,2-3H2,1H3;1-2H3;2H,1H3/b7-5-,13-10+;;
InChIKeyNTAUUVWPRXIQGZ-XZRZEVNUSA-N
MW246.39 g/mol
LogP4.86
Rot. Bonds4

About ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene

ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene (PubChem CID 145162668) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene.

Molecular Properties

Compound Nameethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
PubChem CID145162668
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Nameethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
SMILESC=C/C(=C\C=C/CC)c1ccccc1.CC.CO
InChIInChI=1S/C14H16.C2H6.CH4O/c1-3-5-7-10-13(4-2)14-11-8-6-9-12-14;2*1-2/h4-12H,2-3H2,1H3;1-2H3;2H,1H3/b7-5-,13-10+;;
InChIKeyNTAUUVWPRXIQGZ-XZRZEVNUSA-N
XLogP4.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3E,5E)-nona-1,3,5-trien-3-yl]benzene
CID 100974520
1-ethyl-4-[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
CID 142515824
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 145204139
[(1E,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 14747138
(2Z)-3-phenylpenta-2,4-dien-1-ol
CID 121216692
benzene;ethane;(3Z)-hexa-1,3-diene
CID 145406592
1-deuteriohexa-1,3-dien-3-ylbenzene
CID 175706881
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
1-bromobut-1-enylbenzene
CID 73187599
[(3E,5Z)-hepta-1,3,5-trien-3-yl]benzene;2-methyl-4-phenyl-1H-diazete
CID 143422524

Frequently Asked Questions

What is the IUPAC name of ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene?
The IUPAC name of ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene (CID 145162668) is ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene.
What is the SMILES notation for ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene?
The canonical SMILES for ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene is C=C/C(=C\C=C/CC)c1ccccc1.CC.CO.
What is the InChIKey of ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene?
The InChIKey is NTAUUVWPRXIQGZ-XZRZEVNUSA-N. The full InChI is InChI=1S/C14H16.C2H6.CH4O/c1-3-5-7-10-13(4-2)14-11-8-6-9-12-14;2*1-2/h4-12H,2-3H2,1H3;1-2H3;2H,1H3/b7-5-,13-10+;;.
What are the key properties of ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene?
ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene has a molecular weight of 246.39 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene is sourced from PubChem (CID 145162668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).