3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol

C29H40O3 — CID 4556199

IUPAC3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C29H40O3/c1-2-3-4-5-6-7-8-9-10-11-24-31-28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)32-25-12-23-30/h15-22,30H,2-12,23-25H2,1H3
InChIKeyCXFOSYGSIHKVSK-UHFFFAOYSA-N
MW436.64 g/mol
LogP7.15
Rot. Bonds16

About 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol

3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol (PubChem CID 4556199) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
PubChem CID4556199
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C29H40O3/c1-2-3-4-5-6-7-8-9-10-11-24-31-28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)32-25-12-23-30/h15-22,30H,2-12,23-25H2,1H3
InChIKeyCXFOSYGSIHKVSK-UHFFFAOYSA-N
XLogP7.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]-2-methylbut-3-yn-2-ol
CID 3989767
5-(4-propoxyphenoxy)pentan-1-ol
CID 62227500

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol (CID 4556199) is 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(OCCCO)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol?
The InChIKey is CXFOSYGSIHKVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-2-3-4-5-6-7-8-9-10-11-24-31-28-19-15-26(16-20-28)13-14-27-17-21-29(22-18-27)32-25-12-23-30/h15-22,30H,2-12,23-25H2,1H3.
What are the key properties of 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol?
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol has a molecular weight of 436.64 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol is sourced from PubChem (CID 4556199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).