17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene

C34H40O — CID 90260121

IUPAC17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
SMILESCCCCCCCCCCCCCCc1ccc2cc3c(ccc4c5ccoc5ccc34)cc2c1
InChIInChI=1S/C34H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-15-16-27-25-33-28(24-29(27)23-26)17-18-30-31(33)19-20-34-32(30)21-22-35-34/h15-25H,2-14H2,1H3
InChIKeyNPJPCEOHRVACGI-UHFFFAOYSA-N
MW464.69 g/mol
LogP11.14
Rot. Bonds13

About 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene

17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene (PubChem CID 90260121) has the molecular formula C34H40O and a molecular weight of 464.69 g/mol. Its IUPAC name is 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
PubChem CID90260121
Molecular FormulaC34H40O
Molecular Weight464.69 g/mol
Exact Mass464.31
IUPAC Name17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
SMILESCCCCCCCCCCCCCCc1ccc2cc3c(ccc4c5ccoc5ccc34)cc2c1
InChIInChI=1S/C34H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-15-16-27-25-33-28(24-29(27)23-26)17-18-30-31(33)19-20-34-32(30)21-22-35-34/h15-25H,2-14H2,1H3
InChIKeyNPJPCEOHRVACGI-UHFFFAOYSA-N
XLogP11.14
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene with MolForge

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Related Compounds

17-nonyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 90260100
17-butyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89117036
17-[2-(4-dodecylphenyl)ethynyl]-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
CID 89117067
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
7,17-dibutyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene;7,17-diethyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene;bis(7,17-dimethyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene);7,17-dipentyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene;7,17-dipropyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene;tris(18-methyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),7,11,14,16,18,20-decaene)
CID 158283224
17-pentyl-8-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),6,11,13,15(20),16,18-decaene
CID 89117118
8,23-didecyl-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 132595717
2-octylanthracene
CID 23131226
7-hexyl-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410684
7-decylchromen-4-one
CID 143676648
13-hydroxy-6,20-dioctyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 91263278

Frequently Asked Questions

What is the IUPAC name of 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The IUPAC name of 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene (CID 90260121) is 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene.
What is the SMILES notation for 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The canonical SMILES for 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene is CCCCCCCCCCCCCCc1ccc2cc3c(ccc4c5ccoc5ccc34)cc2c1.
What is the InChIKey of 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The InChIKey is NPJPCEOHRVACGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-15-16-27-25-33-28(24-29(27)23-26)17-18-30-31(33)19-20-34-32(30)21-22-35-34/h15-25H,2-14H2,1H3.
What are the key properties of 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene has a molecular weight of 464.69 g/mol, XLogP of 11.14, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-tetradecyl-6-oxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene is sourced from PubChem (CID 90260121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).