ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene

C15H30 — CID 176715177

IUPACethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene
SMILESC=C(C)CC.C=CCC[C@H](C)C=C.CC
InChIInChI=1S/C8H14.C5H10.C2H6/c1-4-6-7-8(3)5-2;1-4-5(2)3;1-2/h4-5,8H,1-2,6-7H2,3H3;2,4H2,1,3H3;1-2H3/t8-;;/m1../s1
InChIKeyHLRUPZLOZSAQFZ-YCBDHFTFSA-N
MW210.40 g/mol
LogP5.77
Rot. Bonds5

About ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene

ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene (PubChem CID 176715177) has the molecular formula C15H30 and a molecular weight of 210.40 g/mol. Its IUPAC name is ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene.

Molecular Properties

Compound Nameethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene
PubChem CID176715177
Molecular FormulaC15H30
Molecular Weight210.40 g/mol
Exact Mass210.23
IUPAC Nameethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene
SMILESC=C(C)CC.C=CCC[C@H](C)C=C.CC
InChIInChI=1S/C8H14.C5H10.C2H6/c1-4-6-7-8(3)5-2;1-4-5(2)3;1-2/h4-5,8H,1-2,6-7H2,3H3;2,4H2,1,3H3;1-2H3/t8-;;/m1../s1
InChIKeyHLRUPZLOZSAQFZ-YCBDHFTFSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.40
LogP ≤ 55.77
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

Dihydromyrcene
CID 17090
4,5-Dimethyl-1-hexene
CID 27683
3,4-Dimethyl-1-hexene
CID 140134
6-Methyl-1-heptene
CID 21122
Dihydromyrcene, (+)-
CID 10887985
1-Heptene, 5-methyl-
CID 99888
3-Methyl-1-heptene
CID 20946
4-Ethyl-1-hexene
CID 123365
5-Methyl-1-hexene
CID 77058
1-Hexene, 3,5,5-trimethyl-
CID 92984
3,7-Dimethyloct-1-ene
CID 21085
3-Methyl-1-hexene
CID 18848

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene?
The IUPAC name of ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene (CID 176715177) is ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene.
What is the SMILES notation for ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene?
The canonical SMILES for ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene is C=C(C)CC.C=CCC[C@H](C)C=C.CC.
What is the InChIKey of ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene?
The InChIKey is HLRUPZLOZSAQFZ-YCBDHFTFSA-N. The full InChI is InChI=1S/C8H14.C5H10.C2H6/c1-4-6-7-8(3)5-2;1-4-5(2)3;1-2/h4-5,8H,1-2,6-7H2,3H3;2,4H2,1,3H3;1-2H3/t8-;;/m1../s1.
What are the key properties of ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene?
ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene has a molecular weight of 210.40 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylbut-1-ene;(3S)-3-methylhepta-1,6-diene is sourced from PubChem (CID 176715177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).