(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane

C21H44 — CID 171811012

IUPAC(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane
SMILESC=C(C)/C=C/C(C)=C\C.CC.CC.CCCC(C)(C)CC
InChIInChI=1S/C9H14.C8H18.2C2H6/c1-5-9(4)7-6-8(2)3;1-5-7-8(3,4)6-2;2*1-2/h5-7H,2H2,1,3-4H3;5-7H2,1-4H3;2*1-2H3/b7-6+,9-5-;;;
InChIKeyHBWVEKPQNGIVCX-HRYOXHKHSA-N
MW296.58 g/mol
LogP8.36
Rot. Bonds5

About (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane

(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane (PubChem CID 171811012) has the molecular formula C21H44 and a molecular weight of 296.58 g/mol. Its IUPAC name is (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane.

Molecular Properties

Compound Name(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane
PubChem CID171811012
Molecular FormulaC21H44
Molecular Weight296.58 g/mol
Exact Mass296.34
IUPAC Name(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane
SMILESC=C(C)/C=C/C(C)=C\C.CC.CC.CCCC(C)(C)CC
InChIInChI=1S/C9H14.C8H18.2C2H6/c1-5-9(4)7-6-8(2)3;1-5-7-8(3,4)6-2;2*1-2/h5-7H,2H2,1,3-4H3;5-7H2,1-4H3;2*1-2H3/b7-6+,9-5-;;;
InChIKeyHBWVEKPQNGIVCX-HRYOXHKHSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.58
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane with MolForge

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Related Compounds

(3Z,7Z,9Z)-2,9-dimethyl-5,6-dimethylideneundeca-1,3,7,9-tetraene;ethane
CID 143933748
3,3-dimethylhexane
CID 11233
(3Z)-2,5-dimethylhexa-1,3,5-triene;ethane;propane
CID 144971150
CID 123373948
CID 123373948
3,3-dimethylpentane;bis(2-methylbuta-1,3-diene)
CID 160814683
(3Z)-2-methyl-5-(2-methylpentan-2-yloxymethyl)hexa-1,3,5-triene
CID 144864848
ethane;(3Z)-2-methylpenta-1,3-diene
CID 142023424
ethane;(3E)-2-methylpenta-1,3-diene
CID 143682849
2,5-dimethyl-5-propylocta-1,3,7-triene
CID 123969278
3,3-dimethyloctane;ethane
CID 145013248
(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane
CID 144637545
ethane;(3Z)-2-methyl-5-methylideneocta-1,3-diene
CID 143257359

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane?
The IUPAC name of (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane (CID 171811012) is (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane.
What is the SMILES notation for (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane?
The canonical SMILES for (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane is C=C(C)/C=C/C(C)=C\C.CC.CC.CCCC(C)(C)CC.
What is the InChIKey of (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane?
The InChIKey is HBWVEKPQNGIVCX-HRYOXHKHSA-N. The full InChI is InChI=1S/C9H14.C8H18.2C2H6/c1-5-9(4)7-6-8(2)3;1-5-7-8(3,4)6-2;2*1-2/h5-7H,2H2,1,3-4H3;5-7H2,1-4H3;2*1-2H3/b7-6+,9-5-;;;.
What are the key properties of (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane?
(3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane has a molecular weight of 296.58 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-2,5-dimethylhepta-1,3,5-triene;3,3-dimethylhexane;ethane is sourced from PubChem (CID 171811012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).