1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene

C18H30O — CID 134215652

IUPAC1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene
SMILESCCCCCC(C)OCc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H30O/c1-5-7-8-9-16(4)19-14-17-10-12-18(13-11-17)15(3)6-2/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyJRUAEXCQXNEETQ-UHFFFAOYSA-N
MW262.44 g/mol
LogP5.69
Rot. Bonds9

About 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene

1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene (PubChem CID 134215652) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene
PubChem CID134215652
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene
SMILESCCCCCC(C)OCc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H30O/c1-5-7-8-9-16(4)19-14-17-10-12-18(13-11-17)15(3)6-2/h10-13,15-16H,5-9,14H2,1-4H3
InChIKeyJRUAEXCQXNEETQ-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
N-methyl-2-[4-(pentan-2-yloxymethyl)phenyl]propan-1-amine
CID 102987103
5-(octan-2-yloxymethyl)pyridin-2-amine
CID 55044841
1-(1-bromononyl)-4-butan-2-ylbenzene
CID 65426772
1-decyl-4-[4-(4-phenylmethoxypentyl)phenyl]benzene
CID 139657430
3-[(4-butan-2-ylphenyl)methoxy]-N-methyl-3-phenylpropan-1-amine
CID 145395900
N-[2-[4-(pentan-2-yloxymethyl)phenyl]propyl]cyclopropanamine
CID 102987150
2-[(4-tetradecan-2-ylphenyl)methoxy]ethanol
CID 118325776
1-(5-ethylnonan-2-yloxymethyl)-4-methoxybenzene
CID 123645301
1-dodecan-2-yl-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 118325862
N-[2-[4-(butan-2-yloxymethyl)phenyl]propyl]-2-methylpropan-1-amine
CID 105350634
2-fluoro-5-(octan-2-yloxymethyl)benzonitrile
CID 107882167

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene?
The IUPAC name of 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene (CID 134215652) is 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene is CCCCCC(C)OCc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene?
The InChIKey is JRUAEXCQXNEETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-5-7-8-9-16(4)19-14-17-10-12-18(13-11-17)15(3)6-2/h10-13,15-16H,5-9,14H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene?
1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene has a molecular weight of 262.44 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(heptan-2-yloxymethyl)benzene is sourced from PubChem (CID 134215652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).