2-dodecoxy-1-methoxy-3-propoxybenzene

C22H38O3 — CID 142743634

IUPAC2-dodecoxy-1-methoxy-3-propoxybenzene
SMILESCCCCCCCCCCCCOc1c(OC)cccc1OCCC
InChIInChI=1S/C22H38O3/c1-4-6-7-8-9-10-11-12-13-14-19-25-22-20(23-3)16-15-17-21(22)24-18-5-2/h15-17H,4-14,18-19H2,1-3H3
InChIKeySBIRZSWKWSKXKX-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.78
Rot. Bonds16

About 2-dodecoxy-1-methoxy-3-propoxybenzene

2-dodecoxy-1-methoxy-3-propoxybenzene (PubChem CID 142743634) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-dodecoxy-1-methoxy-3-propoxybenzene.

Molecular Properties

Compound Name2-dodecoxy-1-methoxy-3-propoxybenzene
PubChem CID142743634
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name2-dodecoxy-1-methoxy-3-propoxybenzene
SMILESCCCCCCCCCCCCOc1c(OC)cccc1OCCC
InChIInChI=1S/C22H38O3/c1-4-6-7-8-9-10-11-12-13-14-19-25-22-20(23-3)16-15-17-21(22)24-18-5-2/h15-17H,4-14,18-19H2,1-3H3
InChIKeySBIRZSWKWSKXKX-UHFFFAOYSA-N
XLogP6.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
(3-methoxy-2-nonoxyphenyl)methanol
CID 43471510
1-(chloromethyl)-3-methoxy-2-nonoxybenzene
CID 43471649
1-(chloromethyl)-2-decoxy-3-methoxybenzene
CID 63535867
1-(bromomethyl)-2-decoxy-3-methoxybenzene
CID 63536547
1,2-diethoxy-3-pentoxybenzene
CID 174527240
2-methoxy-3-pentoxybenzaldehyde
CID 82161467
5-(2,6-dimethoxyphenoxy)-N-propylpentan-1-amine
CID 62449814
2,3-dipentoxyphenol
CID 57426098
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
1,3-di(pentadecoxy)-2-propylbenzene
CID 91341779

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-1-methoxy-3-propoxybenzene?
The IUPAC name of 2-dodecoxy-1-methoxy-3-propoxybenzene (CID 142743634) is 2-dodecoxy-1-methoxy-3-propoxybenzene.
What is the SMILES notation for 2-dodecoxy-1-methoxy-3-propoxybenzene?
The canonical SMILES for 2-dodecoxy-1-methoxy-3-propoxybenzene is CCCCCCCCCCCCOc1c(OC)cccc1OCCC.
What is the InChIKey of 2-dodecoxy-1-methoxy-3-propoxybenzene?
The InChIKey is SBIRZSWKWSKXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-4-6-7-8-9-10-11-12-13-14-19-25-22-20(23-3)16-15-17-21(22)24-18-5-2/h15-17H,4-14,18-19H2,1-3H3.
What are the key properties of 2-dodecoxy-1-methoxy-3-propoxybenzene?
2-dodecoxy-1-methoxy-3-propoxybenzene has a molecular weight of 350.54 g/mol, XLogP of 6.78, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-1-methoxy-3-propoxybenzene is sourced from PubChem (CID 142743634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).