3-ethylhexane;2-methylhexane;prop-1-ene

C18H40 — CID 144809780

IUPAC3-ethylhexane;2-methylhexane;prop-1-ene
SMILESC=CC.CCCC(CC)CC.CCCCC(C)C
InChIInChI=1S/C8H18.C7H16.C3H6/c1-4-7-8(5-2)6-3;1-4-5-6-7(2)3;1-3-2/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;3H,1H2,2H3
InChIKeyPFYJWIARVDDMAQ-UHFFFAOYSA-N
MW256.52 g/mol
LogP7.25
Rot. Bonds7

About 3-ethylhexane;2-methylhexane;prop-1-ene

3-ethylhexane;2-methylhexane;prop-1-ene (PubChem CID 144809780) has the molecular formula C18H40 and a molecular weight of 256.52 g/mol. Its IUPAC name is 3-ethylhexane;2-methylhexane;prop-1-ene.

Molecular Properties

Compound Name3-ethylhexane;2-methylhexane;prop-1-ene
PubChem CID144809780
Molecular FormulaC18H40
Molecular Weight256.52 g/mol
Exact Mass256.31
IUPAC Name3-ethylhexane;2-methylhexane;prop-1-ene
SMILESC=CC.CCCC(CC)CC.CCCCC(C)C
InChIInChI=1S/C8H18.C7H16.C3H6/c1-4-7-8(5-2)6-3;1-4-5-6-7(2)3;1-3-2/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;3H,1H2,2H3
InChIKeyPFYJWIARVDDMAQ-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.52
LogP ≤ 57.25
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

10-ethyl-2-methyltridecane
CID 173195663
methane;2-methylbutane;2-methylhexane
CID 167665387
2-methylhexane;hydrochloride
CID 172797630
2-methylhexane;propane
CID 143695748
2-methylhexane;dihydrate
CID 155319003
2-methylhexane;3-methylhexane
CID 123646192
(5R)-2-methyl-5-propylnonane
CID 162842430
ethane-1,2-diol;2-ethylhexan-1-ol;prop-1-ene
CID 139528593
5-ethylnonane;5-propylnonane
CID 157441807
CID 91544051
CID 91544051
ethane;hexane;2-methylhexane
CID 142051007
ethane;2-methylhexane;propane
CID 144516512

Frequently Asked Questions

What is the IUPAC name of 3-ethylhexane;2-methylhexane;prop-1-ene?
The IUPAC name of 3-ethylhexane;2-methylhexane;prop-1-ene (CID 144809780) is 3-ethylhexane;2-methylhexane;prop-1-ene.
What is the SMILES notation for 3-ethylhexane;2-methylhexane;prop-1-ene?
The canonical SMILES for 3-ethylhexane;2-methylhexane;prop-1-ene is C=CC.CCCC(CC)CC.CCCCC(C)C.
What is the InChIKey of 3-ethylhexane;2-methylhexane;prop-1-ene?
The InChIKey is PFYJWIARVDDMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C7H16.C3H6/c1-4-7-8(5-2)6-3;1-4-5-6-7(2)3;1-3-2/h8H,4-7H2,1-3H3;7H,4-6H2,1-3H3;3H,1H2,2H3.
What are the key properties of 3-ethylhexane;2-methylhexane;prop-1-ene?
3-ethylhexane;2-methylhexane;prop-1-ene has a molecular weight of 256.52 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexane;2-methylhexane;prop-1-ene is sourced from PubChem (CID 144809780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).