hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran

C20H38O — CID 143749100

IUPAChexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran
SMILESCC(C)=CCCC1(C)CCC(C)=C(C)O1.CCCCCC
InChIInChI=1S/C14H24O.C6H14/c1-11(2)7-6-9-14(5)10-8-12(3)13(4)15-14;1-3-5-6-4-2/h7H,6,8-10H2,1-5H3;3-6H2,1-2H3
InChIKeyIKXGTFSYZYIOAS-UHFFFAOYSA-N
MW294.52 g/mol
LogP7.18
Rot. Bonds6

About hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran

hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran (PubChem CID 143749100) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran.

Molecular Properties

Compound Namehexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran
PubChem CID143749100
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Namehexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran
SMILESCC(C)=CCCC1(C)CCC(C)=C(C)O1.CCCCCC
InChIInChI=1S/C14H24O.C6H14/c1-11(2)7-6-9-14(5)10-8-12(3)13(4)15-14;1-3-5-6-4-2/h7H,6,8-10H2,1-5H3;3-6H2,1-2H3
InChIKeyIKXGTFSYZYIOAS-UHFFFAOYSA-N
XLogP7.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran?
The IUPAC name of hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran (CID 143749100) is hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran.
What is the SMILES notation for hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran?
The canonical SMILES for hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran is CC(C)=CCCC1(C)CCC(C)=C(C)O1.CCCCCC.
What is the InChIKey of hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran?
The InChIKey is IKXGTFSYZYIOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O.C6H14/c1-11(2)7-6-9-14(5)10-8-12(3)13(4)15-14;1-3-5-6-4-2/h7H,6,8-10H2,1-5H3;3-6H2,1-2H3.
What are the key properties of hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran?
hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran has a molecular weight of 294.52 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;2,5,6-trimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyran is sourced from PubChem (CID 143749100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).