2,3-dimethylhept-2-ene;ethane;2-methylbutane

C18H42 — CID 163368789

IUPAC2,3-dimethylhept-2-ene;ethane;2-methylbutane
SMILESCC.CC.CCC(C)C.CCCCC(C)=C(C)C
InChIInChI=1S/C9H18.C5H12.2C2H6/c1-5-6-7-9(4)8(2)3;1-4-5(2)3;2*1-2/h5-7H2,1-4H3;5H,4H2,1-3H3;2*1-2H3
InChIKeyRATBBAYUHYZFMN-UHFFFAOYSA-N
MW258.53 g/mol
LogP7.64
Rot. Bonds4

About 2,3-dimethylhept-2-ene;ethane;2-methylbutane

2,3-dimethylhept-2-ene;ethane;2-methylbutane (PubChem CID 163368789) has the molecular formula C18H42 and a molecular weight of 258.53 g/mol. Its IUPAC name is 2,3-dimethylhept-2-ene;ethane;2-methylbutane.

Molecular Properties

Compound Name2,3-dimethylhept-2-ene;ethane;2-methylbutane
PubChem CID163368789
Molecular FormulaC18H42
Molecular Weight258.53 g/mol
Exact Mass258.33
IUPAC Name2,3-dimethylhept-2-ene;ethane;2-methylbutane
SMILESCC.CC.CCC(C)C.CCCCC(C)=C(C)C
InChIInChI=1S/C9H18.C5H12.2C2H6/c1-5-6-7-9(4)8(2)3;1-4-5(2)3;2*1-2/h5-7H2,1-4H3;5H,4H2,1-3H3;2*1-2H3
InChIKeyRATBBAYUHYZFMN-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.53
LogP ≤ 57.64
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

carbonic acid;2,3-dimethylhept-2-ene
CID 159232241
2,3-dimethyltridec-2-ene
CID 22376033
9,10-dimethylundec-9-en-5-one
CID 140691978
2,3-dimethylhept-2-ene;(Z)-2,3-dimethylhept-3-ene
CID 169426930
2,3,4-trimethyloct-3-ene
CID 123315350
2,3-dimethylhex-2-ene;ethane
CID 144601748
2,3,8,9-tetramethyldeca-2,8-diene
CID 14968821
5,6,9,10-tetramethyldodec-5-ene
CID 123162006
methane;2,3,7,8-tetramethylnona-2,7-diene
CID 159020428
butane;ethane;methanol;2-methylbutane
CID 170758487
3-methylhept-2-en-2-ol
CID 73309482
hexane;2-methylbutane;2-methylpropane;pentane
CID 160929547

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhept-2-ene;ethane;2-methylbutane?
The IUPAC name of 2,3-dimethylhept-2-ene;ethane;2-methylbutane (CID 163368789) is 2,3-dimethylhept-2-ene;ethane;2-methylbutane.
What is the SMILES notation for 2,3-dimethylhept-2-ene;ethane;2-methylbutane?
The canonical SMILES for 2,3-dimethylhept-2-ene;ethane;2-methylbutane is CC.CC.CCC(C)C.CCCCC(C)=C(C)C.
What is the InChIKey of 2,3-dimethylhept-2-ene;ethane;2-methylbutane?
The InChIKey is RATBBAYUHYZFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C5H12.2C2H6/c1-5-6-7-9(4)8(2)3;1-4-5(2)3;2*1-2/h5-7H2,1-4H3;5H,4H2,1-3H3;2*1-2H3.
What are the key properties of 2,3-dimethylhept-2-ene;ethane;2-methylbutane?
2,3-dimethylhept-2-ene;ethane;2-methylbutane has a molecular weight of 258.53 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhept-2-ene;ethane;2-methylbutane is sourced from PubChem (CID 163368789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).