(3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene

C25H46 — CID 170619616

IUPAC(3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene
SMILESC=C/C=C(/C)C=C(C)C.CC.CC.CC.CCc1ccc(C)c(C)c1
InChIInChI=1S/C10H14.C9H14.3C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-5-6-9(4)7-8(2)3;3*1-2/h5-7H,4H2,1-3H3;5-7H,1H2,2-4H3;3*1-2H3/b;9-6-;;;
InChIKeySHMLQOWFNSZBDD-CPCIAOLLSA-N
MW346.64 g/mol
LogP9.03
Rot. Bonds3

About (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene

(3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene (PubChem CID 170619616) has the molecular formula C25H46 and a molecular weight of 346.64 g/mol. Its IUPAC name is (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name(3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene
PubChem CID170619616
Molecular FormulaC25H46
Molecular Weight346.64 g/mol
Exact Mass346.36
IUPAC Name(3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene
SMILESC=C/C=C(/C)C=C(C)C.CC.CC.CC.CCc1ccc(C)c(C)c1
InChIInChI=1S/C10H14.C9H14.3C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-5-6-9(4)7-8(2)3;3*1-2/h5-7H,4H2,1-3H3;5-7H,1H2,2-4H3;3*1-2H3/b;9-6-;;;
InChIKeySHMLQOWFNSZBDD-CPCIAOLLSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.64
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-ethyl-1-[(1E)-1-fluorobuta-1,3-dienyl]-2-methylbenzene
CID 142360129
4-ethyl-1,2-dimethylbenzene;1,4-xylene
CID 142969887
butan-2-one;ethane;4-ethyl-1,2-dimethylbenzene;2-methylbutane
CID 142121166
2,3-dimethylbuta-1,3-diene;ethane;4-ethyl-1,2-dimethylbenzene;3-methylbut-1-ene;3-methylhexane;2-methylpropane;propane
CID 143683737
ethane;4-[(3E,5Z)-3-ethenyl-2,5-dimethylhepta-3,5-dienyl]-1,2-dimethylbenzene
CID 145135826
1-[(2E,4Z)-4-methylhepta-2,4,6-trien-2-yl]-4-propylbenzene
CID 143872208
2,3-dimethylbut-2-ene;ethane;4-ethyl-1,2-dimethylbenzene;4-ethylheptane;pentane
CID 143278928
1,4-diethyl-2-methylbenzene;ethane
CID 158451617
4-ethyl-2-methyl-1-(8-methylnon-8-enyl)benzene
CID 174085022
4-but-3-enyl-1,2-dimethylbenzene
CID 24721981
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
CID 144940147
2-butan-2-yloxybutane;4-ethyl-1,2-dimethylbenzene
CID 67682143

Frequently Asked Questions

What is the IUPAC name of (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene?
The IUPAC name of (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene (CID 170619616) is (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene.
What is the SMILES notation for (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene?
The canonical SMILES for (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene is C=C/C=C(/C)C=C(C)C.CC.CC.CC.CCc1ccc(C)c(C)c1.
What is the InChIKey of (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene?
The InChIKey is SHMLQOWFNSZBDD-CPCIAOLLSA-N. The full InChI is InChI=1S/C10H14.C9H14.3C2H6/c1-4-10-6-5-8(2)9(3)7-10;1-5-6-9(4)7-8(2)3;3*1-2/h5-7H,4H2,1-3H3;5-7H,1H2,2-4H3;3*1-2H3/b;9-6-;;;.
What are the key properties of (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene?
(3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene has a molecular weight of 346.64 g/mol, XLogP of 9.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4,6-dimethylhepta-1,3,5-triene;ethane;4-ethyl-1,2-dimethylbenzene is sourced from PubChem (CID 170619616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).