[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene

C50H82O — CID 141409115

IUPAC[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene
SMILESC=C(C)C(CCCCCCCCCCCCCC)(Cc1ccccc1)OC(CCCCCCCCCCCCCC)(Cc1ccccc1)C(=C)C
InChIInChI=1S/C50H82O/c1-7-9-11-13-15-17-19-21-23-25-27-35-41-49(45(3)4,43-47-37-31-29-32-38-47)51-50(46(5)6,44-48-39-33-30-34-40-48)42-36-28-26-24-22-20-18-16-14-12-10-8-2/h29-34,37-40H,3,5,7-28,35-36,41-44H2,1-2,4,6H3
InChIKeyYRWAQWLWGWFQIG-UHFFFAOYSA-N
MW699.20 g/mol
LogP16.30
Rot. Bonds34

About [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene

[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene (PubChem CID 141409115) has the molecular formula C50H82O and a molecular weight of 699.20 g/mol. Its IUPAC name is [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene.

Molecular Properties

Compound Name[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene
PubChem CID141409115
Molecular FormulaC50H82O
Molecular Weight699.20 g/mol
Exact Mass698.64
IUPAC Name[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene
SMILESC=C(C)C(CCCCCCCCCCCCCC)(Cc1ccccc1)OC(CCCCCCCCCCCCCC)(Cc1ccccc1)C(=C)C
InChIInChI=1S/C50H82O/c1-7-9-11-13-15-17-19-21-23-25-27-35-41-49(45(3)4,43-47-37-31-29-32-38-47)51-50(46(5)6,44-48-39-33-30-34-40-48)42-36-28-26-24-22-20-18-16-14-12-10-8-2/h29-34,37-40H,3,5,7-28,35-36,41-44H2,1-2,4,6H3
InChIKeyYRWAQWLWGWFQIG-UHFFFAOYSA-N
XLogP16.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.20
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(10-benzylnonadecan-10-yloxy)-2-nonylundecyl]benzene
CID 175936461
2-benzyl-2-(hydroxymethoxy)nonanamide
CID 141035749
8-benzylpentadecan-8-ol
CID 13016086
3-benzyl-3-decyltridecan-2-one
CID 21201320
(2-chloro-2-nonyldodecyl)benzene
CID 142488701
2,2-diethylundecylbenzene
CID 151975771
2,2-dibenzyltetradecanoic acid
CID 174897332
3-benzyl-3-ethenyl-2-methylheptadecan-2-amine
CID 69022201
2,3-dimethylbuta-1,3-diene;ethylbenzene;methane;octane
CID 145403273
2-benzyl-2-pentylpropanedioic acid
CID 141045476
1,2-diphenylheptan-2-ol
CID 139785734
methyl 2-benzyl-2-trimethylsilylheptanoate
CID 14569484

Frequently Asked Questions

What is the IUPAC name of [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene?
The IUPAC name of [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene (CID 141409115) is [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene.
What is the SMILES notation for [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene?
The canonical SMILES for [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene is C=C(C)C(CCCCCCCCCCCCCC)(Cc1ccccc1)OC(CCCCCCCCCCCCCC)(Cc1ccccc1)C(=C)C.
What is the InChIKey of [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene?
The InChIKey is YRWAQWLWGWFQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82O/c1-7-9-11-13-15-17-19-21-23-25-27-35-41-49(45(3)4,43-47-37-31-29-32-38-47)51-50(46(5)6,44-48-39-33-30-34-40-48)42-36-28-26-24-22-20-18-16-14-12-10-8-2/h29-34,37-40H,3,5,7-28,35-36,41-44H2,1-2,4,6H3.
What are the key properties of [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene?
[2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene has a molecular weight of 699.20 g/mol, XLogP of 16.30, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-benzyl-2-methylheptadec-1-en-3-yl)oxy-2-prop-1-en-2-ylhexadecyl]benzene is sourced from PubChem (CID 141409115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).