octadecyl icosanoate;prop-2-en-1-amine

C41H83NO2 — CID 174367703

IUPACoctadecyl icosanoate;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2.C3H7N/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;1-2-3-4/h3-37H2,1-2H3;2H,1,3-4H2
InChIKeyOZFLECTYXXGYHF-UHFFFAOYSA-N
MW622.12 g/mol
LogP13.96
Rot. Bonds36

About octadecyl icosanoate;prop-2-en-1-amine

octadecyl icosanoate;prop-2-en-1-amine (PubChem CID 174367703) has the molecular formula C41H83NO2 and a molecular weight of 622.12 g/mol. Its IUPAC name is octadecyl icosanoate;prop-2-en-1-amine.

Molecular Properties

Compound Nameoctadecyl icosanoate;prop-2-en-1-amine
PubChem CID174367703
Molecular FormulaC41H83NO2
Molecular Weight622.12 g/mol
Exact Mass621.64
IUPAC Nameoctadecyl icosanoate;prop-2-en-1-amine
SMILESC=CCN.CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2.C3H7N/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;1-2-3-4/h3-37H2,1-2H3;2H,1,3-4H2
InChIKeyOZFLECTYXXGYHF-UHFFFAOYSA-N
XLogP13.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.12
LogP ≤ 513.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hexyl oct-7-enoate
CID 91748282
hept-6-enyl nonanoate
CID 146588194
heptyl hept-6-enoate
CID 129220829
hex-5-enyl decanoate
CID 166881880
hept-6-enyl hexacosanoate
CID 102118795
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402
hentriacontyl icosanoate
CID 53492809
tridecyl nonadecanoate
CID 161042448
didodecyl heptanedioate
CID 91742004
tetradecyl nonanoate
CID 19767258

Frequently Asked Questions

What is the IUPAC name of octadecyl icosanoate;prop-2-en-1-amine?
The IUPAC name of octadecyl icosanoate;prop-2-en-1-amine (CID 174367703) is octadecyl icosanoate;prop-2-en-1-amine.
What is the SMILES notation for octadecyl icosanoate;prop-2-en-1-amine?
The canonical SMILES for octadecyl icosanoate;prop-2-en-1-amine is C=CCN.CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl icosanoate;prop-2-en-1-amine?
The InChIKey is OZFLECTYXXGYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2.C3H7N/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38(39)40-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;1-2-3-4/h3-37H2,1-2H3;2H,1,3-4H2.
What are the key properties of octadecyl icosanoate;prop-2-en-1-amine?
octadecyl icosanoate;prop-2-en-1-amine has a molecular weight of 622.12 g/mol, XLogP of 13.96, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl icosanoate;prop-2-en-1-amine is sourced from PubChem (CID 174367703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).