1-hexadecyl-5-propan-2-ylazulene

C29H46 — CID 19815774

IUPAC1-hexadecyl-5-propan-2-ylazulene
SMILESCCCCCCCCCCCCCCCCc1ccc2cc(C(C)C)cccc1-2
InChIInChI=1S/C29H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-22-23-28-24-27(25(2)3)20-18-21-29(26)28/h18,20-25H,4-17,19H2,1-3H3
InChIKeyZFBHGQYTVWQIGM-UHFFFAOYSA-N
MW394.69 g/mol
LogP9.94
Rot. Bonds16

About 1-hexadecyl-5-propan-2-ylazulene

1-hexadecyl-5-propan-2-ylazulene (PubChem CID 19815774) has the molecular formula C29H46 and a molecular weight of 394.69 g/mol. Its IUPAC name is 1-hexadecyl-5-propan-2-ylazulene.

Molecular Properties

Compound Name1-hexadecyl-5-propan-2-ylazulene
PubChem CID19815774
Molecular FormulaC29H46
Molecular Weight394.69 g/mol
Exact Mass394.36
IUPAC Name1-hexadecyl-5-propan-2-ylazulene
SMILESCCCCCCCCCCCCCCCCc1ccc2cc(C(C)C)cccc1-2
InChIInChI=1S/C29H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-22-23-28-24-27(25(2)3)20-18-21-29(26)28/h18,20-25H,4-17,19H2,1-3H3
InChIKeyZFBHGQYTVWQIGM-UHFFFAOYSA-N
XLogP9.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 59.94
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

1-heptadecyl-5-propan-2-ylazulene
CID 19996670
1-(4-octylphenyl)-5-propan-2-ylazulene
CID 19815733
2-pentadecyl-5-propan-2-yl-1-tetradecylazulene
CID 19815745
2-(2-heptyl-4-propan-2-ylphenyl)phenol
CID 152650240
2-(5-propan-2-ylazulen-1-yl)ethyl sulfite
CID 139330419
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
2-(2-butylphenyl)naphthalene
CID 58626566
sodium;hydride;3-pentyl-7-propan-2-ylazulene-1-sulfonic acid
CID 173409983
gold;1-pentyl-2-phenylbenzene
CID 174945702
2-(4-octylphenyl)-4-propan-2-ylaniline
CID 176881705
1-hexyl-3-(2-propan-2-ylphenyl)benzene
CID 173321287
1-heptyl-4-(4-propan-2-ylphenyl)benzene
CID 58842076

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-5-propan-2-ylazulene?
The IUPAC name of 1-hexadecyl-5-propan-2-ylazulene (CID 19815774) is 1-hexadecyl-5-propan-2-ylazulene.
What is the SMILES notation for 1-hexadecyl-5-propan-2-ylazulene?
The canonical SMILES for 1-hexadecyl-5-propan-2-ylazulene is CCCCCCCCCCCCCCCCc1ccc2cc(C(C)C)cccc1-2.
What is the InChIKey of 1-hexadecyl-5-propan-2-ylazulene?
The InChIKey is ZFBHGQYTVWQIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-22-23-28-24-27(25(2)3)20-18-21-29(26)28/h18,20-25H,4-17,19H2,1-3H3.
What are the key properties of 1-hexadecyl-5-propan-2-ylazulene?
1-hexadecyl-5-propan-2-ylazulene has a molecular weight of 394.69 g/mol, XLogP of 9.94, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-5-propan-2-ylazulene is sourced from PubChem (CID 19815774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).