2-pentadecyl-5-propan-2-yl-1-tetradecylazulene

C42H72 — CID 19815745

IUPAC2-pentadecyl-5-propan-2-yl-1-tetradecylazulene
SMILESCCCCCCCCCCCCCCCc1cc2cc(C(C)C)cccc-2c1CCCCCCCCCCCCCC
InChIInChI=1S/C42H72/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-31-39-36-40-35-38(37(3)4)32-30-34-42(40)41(39)33-29-27-25-23-21-18-16-14-12-10-8-6-2/h30,32,34-37H,5-29,31,33H2,1-4H3
InChIKeyYTYHGNQAAANKTB-UHFFFAOYSA-N
MW577.04 g/mol
LogP14.79
Rot. Bonds28

About 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene

2-pentadecyl-5-propan-2-yl-1-tetradecylazulene (PubChem CID 19815745) has the molecular formula C42H72 and a molecular weight of 577.04 g/mol. Its IUPAC name is 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene.

Molecular Properties

Compound Name2-pentadecyl-5-propan-2-yl-1-tetradecylazulene
PubChem CID19815745
Molecular FormulaC42H72
Molecular Weight577.04 g/mol
Exact Mass576.56
IUPAC Name2-pentadecyl-5-propan-2-yl-1-tetradecylazulene
SMILESCCCCCCCCCCCCCCCc1cc2cc(C(C)C)cccc-2c1CCCCCCCCCCCCCC
InChIInChI=1S/C42H72/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-31-39-36-40-35-38(37(3)4)32-30-34-42(40)41(39)33-29-27-25-23-21-18-16-14-12-10-8-6-2/h30,32,34-37H,5-29,31,33H2,1-4H3
InChIKeyYTYHGNQAAANKTB-UHFFFAOYSA-N
XLogP14.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.04
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 19815733
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Frequently Asked Questions

What is the IUPAC name of 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene?
The IUPAC name of 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene (CID 19815745) is 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene.
What is the SMILES notation for 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene?
The canonical SMILES for 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene is CCCCCCCCCCCCCCCc1cc2cc(C(C)C)cccc-2c1CCCCCCCCCCCCCC.
What is the InChIKey of 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene?
The InChIKey is YTYHGNQAAANKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-31-39-36-40-35-38(37(3)4)32-30-34-42(40)41(39)33-29-27-25-23-21-18-16-14-12-10-8-6-2/h30,32,34-37H,5-29,31,33H2,1-4H3.
What are the key properties of 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene?
2-pentadecyl-5-propan-2-yl-1-tetradecylazulene has a molecular weight of 577.04 g/mol, XLogP of 14.79, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecyl-5-propan-2-yl-1-tetradecylazulene is sourced from PubChem (CID 19815745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).