1-methoxy-4-(3-propylheptadec-1-ynyl)benzene

C27H44O — CID 173120920

IUPAC1-methoxy-4-(3-propylheptadec-1-ynyl)benzene
SMILESCCCCCCCCCCCCCCC(C#Cc1ccc(OC)cc1)CCC
InChIInChI=1S/C27H44O/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-25(17-5-2)19-20-26-21-23-27(28-3)24-22-26/h21-25H,4-18H2,1-3H3
InChIKeyGMAPMVQRSNJDAS-UHFFFAOYSA-N
MW384.65 g/mol
LogP8.55
Rot. Bonds16

About 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene

1-methoxy-4-(3-propylheptadec-1-ynyl)benzene (PubChem CID 173120920) has the molecular formula C27H44O and a molecular weight of 384.65 g/mol. Its IUPAC name is 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene.

Molecular Properties

Compound Name1-methoxy-4-(3-propylheptadec-1-ynyl)benzene
PubChem CID173120920
Molecular FormulaC27H44O
Molecular Weight384.65 g/mol
Exact Mass384.34
IUPAC Name1-methoxy-4-(3-propylheptadec-1-ynyl)benzene
SMILESCCCCCCCCCCCCCCC(C#Cc1ccc(OC)cc1)CCC
InChIInChI=1S/C27H44O/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-25(17-5-2)19-20-26-21-23-27(28-3)24-22-26/h21-25H,4-18H2,1-3H3
InChIKeyGMAPMVQRSNJDAS-UHFFFAOYSA-N
XLogP8.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-methoxyphenyl)ethynyl]-1-octadecylpyridin-1-ium bromide
CID 158707807
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
1-deca-1,3-diynyl-4-methoxybenzene
CID 11172515
1-methoxy-4-[1-(4-methoxyphenyl)octyl]benzene
CID 10520209
1-methoxy-4-[1-(4-methoxyphenyl)henicosyl]benzene
CID 168813672
1-methoxy-4-[1-(4-methoxyphenyl)heptyl]benzene
CID 57185259
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene?
The IUPAC name of 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene (CID 173120920) is 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene.
What is the SMILES notation for 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene?
The canonical SMILES for 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene is CCCCCCCCCCCCCCC(C#Cc1ccc(OC)cc1)CCC.
What is the InChIKey of 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene?
The InChIKey is GMAPMVQRSNJDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O/c1-4-6-7-8-9-10-11-12-13-14-15-16-18-25(17-5-2)19-20-26-21-23-27(28-3)24-22-26/h21-25H,4-18H2,1-3H3.
What are the key properties of 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene?
1-methoxy-4-(3-propylheptadec-1-ynyl)benzene has a molecular weight of 384.65 g/mol, XLogP of 8.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(3-propylheptadec-1-ynyl)benzene is sourced from PubChem (CID 173120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).