2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C39H42O — CID 102173164

IUPAC2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCCCCCCCCCCCCc1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C39H42O/c1-2-3-4-5-6-7-8-9-10-11-16-29-21-23-32(24-22-29)37-38-33-19-14-12-17-30(33)25-27-35(38)40-36-28-26-31-18-13-15-20-34(31)39(36)37/h12-15,17-28,37H,2-11,16H2,1H3
InChIKeyGWDVRQWNYOVLHR-UHFFFAOYSA-N
MW526.76 g/mol
LogP11.74
Rot. Bonds12

About 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 102173164) has the molecular formula C39H42O and a molecular weight of 526.76 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID102173164
Molecular FormulaC39H42O
Molecular Weight526.76 g/mol
Exact Mass526.32
IUPAC Name2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESCCCCCCCCCCCCc1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C39H42O/c1-2-3-4-5-6-7-8-9-10-11-16-29-21-23-32(24-22-29)37-38-33-19-14-12-17-30(33)25-27-35(38)40-36-28-26-31-18-13-15-20-34(31)39(36)37/h12-15,17-28,37H,2-11,16H2,1H3
InChIKeyGWDVRQWNYOVLHR-UHFFFAOYSA-N
XLogP11.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.76
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene with MolForge

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Related Compounds

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octaoctacontylbenzene
CID 165359374
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Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 102173164) is 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is CCCCCCCCCCCCc1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is GWDVRQWNYOVLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O/c1-2-3-4-5-6-7-8-9-10-11-16-29-21-23-32(24-22-29)37-38-33-19-14-12-17-30(33)25-27-35(38)40-36-28-26-31-18-13-15-20-34(31)39(36)37/h12-15,17-28,37H,2-11,16H2,1H3.
What are the key properties of 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 526.76 g/mol, XLogP of 11.74, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 102173164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).