3-methylhexane;3-methylpentane;pentane

C18H42 — CID 158601477

IUPAC3-methylhexane;3-methylpentane;pentane
SMILESCCC(C)CC.CCCC(C)CC.CCCCC
InChIInChI=1S/C7H16.C6H14.C5H12/c1-4-6-7(3)5-2;1-4-6(3)5-2;1-3-5-4-2/h7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;3-5H2,1-2H3
InChIKeyHVRNWCICFGRPBJ-UHFFFAOYSA-N
MW258.53 g/mol
LogP7.47
Rot. Bonds7

About 3-methylhexane;3-methylpentane;pentane

3-methylhexane;3-methylpentane;pentane (PubChem CID 158601477) has the molecular formula C18H42 and a molecular weight of 258.53 g/mol. Its IUPAC name is 3-methylhexane;3-methylpentane;pentane.

Molecular Properties

Compound Name3-methylhexane;3-methylpentane;pentane
PubChem CID158601477
Molecular FormulaC18H42
Molecular Weight258.53 g/mol
Exact Mass258.33
IUPAC Name3-methylhexane;3-methylpentane;pentane
SMILESCCC(C)CC.CCCC(C)CC.CCCCC
InChIInChI=1S/C7H16.C6H14.C5H12/c1-4-6-7(3)5-2;1-4-6(3)5-2;1-3-5-4-2/h7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;3-5H2,1-2H3
InChIKeyHVRNWCICFGRPBJ-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.53
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 142501546
2-methylhexane;3-methylhexane
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(3R,6R)-3,6-dimethylnonane
CID 170848352
N,N-dimethylmethanamine;3-methylhexane
CID 156791587
3-methylheptane;nickel
CID 158967838
3,3-diethylpentane;3-methylhexane;3-methylpentane
CID 160955988
3-methylheptane;2-methylpentane
CID 165405793
(3R,6S)-3,6-dimethyldecane
CID 170848353
(3R)-3-methyloctadecane
CID 98094048
(3R)-3-methylhexacosane
CID 134824557
(3R)-3-methyltetracosane
CID 162842417

Frequently Asked Questions

What is the IUPAC name of 3-methylhexane;3-methylpentane;pentane?
The IUPAC name of 3-methylhexane;3-methylpentane;pentane (CID 158601477) is 3-methylhexane;3-methylpentane;pentane.
What is the SMILES notation for 3-methylhexane;3-methylpentane;pentane?
The canonical SMILES for 3-methylhexane;3-methylpentane;pentane is CCC(C)CC.CCCC(C)CC.CCCCC.
What is the InChIKey of 3-methylhexane;3-methylpentane;pentane?
The InChIKey is HVRNWCICFGRPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C6H14.C5H12/c1-4-6-7(3)5-2;1-4-6(3)5-2;1-3-5-4-2/h7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;3-5H2,1-2H3.
What are the key properties of 3-methylhexane;3-methylpentane;pentane?
3-methylhexane;3-methylpentane;pentane has a molecular weight of 258.53 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexane;3-methylpentane;pentane is sourced from PubChem (CID 158601477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).