2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene

C15H24O3 — CID 139787249

IUPAC2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene
SMILESCCCCc1c(OC)cccc1C(C)(OC)OC
InChIInChI=1S/C15H24O3/c1-6-7-9-12-13(15(2,17-4)18-5)10-8-11-14(12)16-3/h8,10-11H,6-7,9H2,1-5H3
InChIKeyVWFQFUAQEBQMKR-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.50
Rot. Bonds7

About 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene

2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene (PubChem CID 139787249) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene.

Molecular Properties

Compound Name2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene
PubChem CID139787249
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene
SMILESCCCCc1c(OC)cccc1C(C)(OC)OC
InChIInChI=1S/C15H24O3/c1-6-7-9-12-13(15(2,17-4)18-5)10-8-11-14(12)16-3/h8,10-11H,6-7,9H2,1-5H3
InChIKeyVWFQFUAQEBQMKR-UHFFFAOYSA-N
XLogP3.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1,3-dimethoxybenzene
CID 524840
2-butyl-3-methoxybenzaldehyde
CID 86170278
1-chloro-3-methoxy-2-pentylbenzene
CID 173336348
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
2-butyl-1-methoxy-3,4-dimethylbenzene
CID 150631165
2,3-dibutyl-4-methoxyaniline
CID 175061118
1-methoxy-2-(9-methylnonadecan-9-yl)benzene
CID 135163718
1-methoxy-2-(2-methylundecan-2-yl)benzene
CID 56625929
1,3-ditert-butyl-2-tridecylbenzene
CID 56637291
3-methoxy-2-propylphenol
CID 10607156
1,3-dibutyl-2,4-dimethoxybenzene
CID 162495747

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene?
The IUPAC name of 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene (CID 139787249) is 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene.
What is the SMILES notation for 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene?
The canonical SMILES for 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene is CCCCc1c(OC)cccc1C(C)(OC)OC.
What is the InChIKey of 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene?
The InChIKey is VWFQFUAQEBQMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-6-7-9-12-13(15(2,17-4)18-5)10-8-11-14(12)16-3/h8,10-11H,6-7,9H2,1-5H3.
What are the key properties of 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene?
2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene has a molecular weight of 252.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(1,1-dimethoxyethyl)-3-methoxybenzene is sourced from PubChem (CID 139787249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).