1,3-dimethoxypentadec-8-ynylbenzene

C23H36O2 — CID 90962024

IUPAC1,3-dimethoxypentadec-8-ynylbenzene
SMILESCCCCCCC#CCCCCC(CC(OC)c1ccccc1)OC
InChIInChI=1S/C23H36O2/c1-4-5-6-7-8-9-10-11-12-16-19-22(24-2)20-23(25-3)21-17-14-13-15-18-21/h13-15,17-18,22-23H,4-8,11-12,16,19-20H2,1-3H3
InChIKeyKVLNZPWYTJNPCQ-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.31
Rot. Bonds13

About 1,3-dimethoxypentadec-8-ynylbenzene

1,3-dimethoxypentadec-8-ynylbenzene (PubChem CID 90962024) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1,3-dimethoxypentadec-8-ynylbenzene.

Molecular Properties

Compound Name1,3-dimethoxypentadec-8-ynylbenzene
PubChem CID90962024
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name1,3-dimethoxypentadec-8-ynylbenzene
SMILESCCCCCCC#CCCCCC(CC(OC)c1ccccc1)OC
InChIInChI=1S/C23H36O2/c1-4-5-6-7-8-9-10-11-12-16-19-22(24-2)20-23(25-3)21-17-14-13-15-18-21/h13-15,17-18,22-23H,4-8,11-12,16,19-20H2,1-3H3
InChIKeyKVLNZPWYTJNPCQ-UHFFFAOYSA-N
XLogP6.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyoctylbenzene
CID 102054372
[(1R,3S)-1,3,5,5-tetramethoxypentyl]benzene
CID 124630788
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-ethoxydecylbenzene
CID 71423896
(5S)-5-methoxyundecane
CID 118889956
1-methoxy-1-phenylpentadecane-4,6-disulfonic acid
CID 87532940
[(Z)-1-methoxydec-2-en-4-ynyl]benzene
CID 101124945
1-phenylheptylphosphane
CID 174874892
1-dodecoxyhexylbenzene
CID 174774790
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
4-methoxy-2-methyltridecane
CID 150137637

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypentadec-8-ynylbenzene?
The IUPAC name of 1,3-dimethoxypentadec-8-ynylbenzene (CID 90962024) is 1,3-dimethoxypentadec-8-ynylbenzene.
What is the SMILES notation for 1,3-dimethoxypentadec-8-ynylbenzene?
The canonical SMILES for 1,3-dimethoxypentadec-8-ynylbenzene is CCCCCCC#CCCCCC(CC(OC)c1ccccc1)OC.
What is the InChIKey of 1,3-dimethoxypentadec-8-ynylbenzene?
The InChIKey is KVLNZPWYTJNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-4-5-6-7-8-9-10-11-12-16-19-22(24-2)20-23(25-3)21-17-14-13-15-18-21/h13-15,17-18,22-23H,4-8,11-12,16,19-20H2,1-3H3.
What are the key properties of 1,3-dimethoxypentadec-8-ynylbenzene?
1,3-dimethoxypentadec-8-ynylbenzene has a molecular weight of 344.54 g/mol, XLogP of 6.31, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypentadec-8-ynylbenzene is sourced from PubChem (CID 90962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).