ethane;3,3,4-trimethylhepta-1,6-diene

C12H24 — CID 142059658

IUPACethane;3,3,4-trimethylhepta-1,6-diene
SMILESC=CCC(C)C(C)(C)C=C.CC
InChIInChI=1S/C10H18.C2H6/c1-6-8-9(3)10(4,5)7-2;1-2/h6-7,9H,1-2,8H2,3-5H3;1-2H3
InChIKeyZRXUFTUEEPLYNH-UHFFFAOYSA-N
MW168.32 g/mol
LogP4.44
Rot. Bonds4

About ethane;3,3,4-trimethylhepta-1,6-diene

ethane;3,3,4-trimethylhepta-1,6-diene (PubChem CID 142059658) has the molecular formula C12H24 and a molecular weight of 168.32 g/mol. Its IUPAC name is ethane;3,3,4-trimethylhepta-1,6-diene.

Molecular Properties

Compound Nameethane;3,3,4-trimethylhepta-1,6-diene
PubChem CID142059658
Molecular FormulaC12H24
Molecular Weight168.32 g/mol
Exact Mass168.19
IUPAC Nameethane;3,3,4-trimethylhepta-1,6-diene
SMILESC=CCC(C)C(C)(C)C=C.CC
InChIInChI=1S/C10H18.C2H6/c1-6-8-9(3)10(4,5)7-2;1-2/h6-7,9H,1-2,8H2,3-5H3;1-2H3
InChIKeyZRXUFTUEEPLYNH-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.32
LogP ≤ 54.44
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

(4S)-4-ethyl-3,3-dimethylhepta-1,6-diene
CID 59039339
(4R)-5,5,5-trifluoro-4-methylpent-1-ene
CID 89023731
4-(2,2-dimethylpropylsulfanyl)pent-1-ene
CID 138478178
4-propan-2-ylhepta-1,6-diene
CID 14140894
4-iodopent-1-ene
CID 13244562
(4S)-4-iodopent-1-ene
CID 88562936
N-tert-butylsulfanylpent-4-en-2-amine;ethane
CID 155711996
2-(ethylamino)-3-methylhex-5-en-2-ol
CID 174655406
4,8,8-trimethylnona-1,6-diene
CID 173093207
sodium;hydride;4-methylhex-1-ene
CID 173048656
2,2,4-trimethylhept-6-en-3-one
CID 130027108
(2R)-2,3,3-trimethylpent-4-enenitrile
CID 163689292

Frequently Asked Questions

What is the IUPAC name of ethane;3,3,4-trimethylhepta-1,6-diene?
The IUPAC name of ethane;3,3,4-trimethylhepta-1,6-diene (CID 142059658) is ethane;3,3,4-trimethylhepta-1,6-diene.
What is the SMILES notation for ethane;3,3,4-trimethylhepta-1,6-diene?
The canonical SMILES for ethane;3,3,4-trimethylhepta-1,6-diene is C=CCC(C)C(C)(C)C=C.CC.
What is the InChIKey of ethane;3,3,4-trimethylhepta-1,6-diene?
The InChIKey is ZRXUFTUEEPLYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C2H6/c1-6-8-9(3)10(4,5)7-2;1-2/h6-7,9H,1-2,8H2,3-5H3;1-2H3.
What are the key properties of ethane;3,3,4-trimethylhepta-1,6-diene?
ethane;3,3,4-trimethylhepta-1,6-diene has a molecular weight of 168.32 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,3,4-trimethylhepta-1,6-diene is sourced from PubChem (CID 142059658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).