1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene

C38H58O2 — CID 11827720

IUPAC1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H58O2/c1-3-5-7-9-11-13-15-17-19-21-33-39-37-29-25-35(26-30-37)23-24-36-27-31-38(32-28-36)40-34-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-22,33-34H2,1-2H3
InChIKeyDNOVZVOWZMPBQN-UHFFFAOYSA-N
MW546.88 g/mol
LogP11.69
Rot. Bonds24

About 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene (PubChem CID 11827720) has the molecular formula C38H58O2 and a molecular weight of 546.88 g/mol. Its IUPAC name is 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
PubChem CID11827720
Molecular FormulaC38H58O2
Molecular Weight546.88 g/mol
Exact Mass546.44
IUPAC Name1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(C#Cc2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C38H58O2/c1-3-5-7-9-11-13-15-17-19-21-33-39-37-29-25-35(26-30-37)23-24-36-27-31-38(32-28-36)40-34-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-22,33-34H2,1-2H3
InChIKeyDNOVZVOWZMPBQN-UHFFFAOYSA-N
XLogP11.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.88
LogP ≤ 511.69
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

1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
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
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
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
1-butoxy-4-[2-(4-oct-1-ynylphenyl)ethynyl]benzene
CID 67827476
1,4-dipentoxybenzene
CID 18314717
1-decoxy-4-[4-(4-methylphenyl)buta-1,3-diynyl]benzene
CID 10429384

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene?
The IUPAC name of 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene (CID 11827720) is 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene is CCCCCCCCCCCCOc1ccc(C#Cc2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene?
The InChIKey is DNOVZVOWZMPBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O2/c1-3-5-7-9-11-13-15-17-19-21-33-39-37-29-25-35(26-30-37)23-24-36-27-31-38(32-28-36)40-34-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-22,33-34H2,1-2H3.
What are the key properties of 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene?
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene has a molecular weight of 546.88 g/mol, XLogP of 11.69, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 11827720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).