2,4,4-trimethylhepta-1,6-diene

C10H18 — CID 15205594

IUPAC2,4,4-trimethylhepta-1,6-diene
SMILESC=CCC(C)(C)CC(=C)C
InChIInChI=1S/C10H18/c1-6-7-10(4,5)8-9(2)3/h6H,1-2,7-8H2,3-5H3
InChIKeyZWDWZSIVFGBPKT-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.55
Rot. Bonds4

About 2,4,4-trimethylhepta-1,6-diene

2,4,4-trimethylhepta-1,6-diene (PubChem CID 15205594) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 2,4,4-trimethylhepta-1,6-diene.

Molecular Properties

Compound Name2,4,4-trimethylhepta-1,6-diene
PubChem CID15205594
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name2,4,4-trimethylhepta-1,6-diene
SMILESC=CCC(C)(C)CC(=C)C
InChIInChI=1S/C10H18/c1-6-7-10(4,5)8-9(2)3/h6H,1-2,7-8H2,3-5H3
InChIKeyZWDWZSIVFGBPKT-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 59085404
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CID 173214463
2,4,4,6,6,8,8-heptamethylnon-1-ene
CID 545785
2,4,4,6,6,8,8,10,10-nonamethylundec-1-ene
CID 163753121
N,3,3-trimethyl-N-[2-(prop-1-en-2-ylamino)ethyl]hex-5-enamide
CID 143356505
4-methyl-4-prop-2-enylhepta-1,6-dien-2-amine
CID 174238580
5,5-dimethyloct-7-enoic acid
CID 155168828
4,4-dimethylhenicosa-1,20-diene
CID 173392641
N,3,3,5-tetramethylhex-5-en-1-amine
CID 81023086
(4R,7S)-4,7-dimethyldeca-1,9-diene-4,7-diol
CID 92533073
ethene;2-methylprop-1-ene;2,4,4-trimethylpent-1-ene
CID 160601103

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethylhepta-1,6-diene?
The IUPAC name of 2,4,4-trimethylhepta-1,6-diene (CID 15205594) is 2,4,4-trimethylhepta-1,6-diene.
What is the SMILES notation for 2,4,4-trimethylhepta-1,6-diene?
The canonical SMILES for 2,4,4-trimethylhepta-1,6-diene is C=CCC(C)(C)CC(=C)C.
What is the InChIKey of 2,4,4-trimethylhepta-1,6-diene?
The InChIKey is ZWDWZSIVFGBPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-6-7-10(4,5)8-9(2)3/h6H,1-2,7-8H2,3-5H3.
What are the key properties of 2,4,4-trimethylhepta-1,6-diene?
2,4,4-trimethylhepta-1,6-diene has a molecular weight of 138.25 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethylhepta-1,6-diene is sourced from PubChem (CID 15205594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).