2-methylprop-2-enyl octadecanoate

C22H42O2 — CID 21312845

IUPAC2-methylprop-2-enyl octadecanoate
SMILESC=C(C)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h2,4-20H2,1,3H3
InChIKeyDNLDHVDHLQEFGD-UHFFFAOYSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds18

About 2-methylprop-2-enyl octadecanoate

2-methylprop-2-enyl octadecanoate (PubChem CID 21312845) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is 2-methylprop-2-enyl octadecanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl octadecanoate
PubChem CID21312845
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Name2-methylprop-2-enyl octadecanoate
SMILESC=C(C)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h2,4-20H2,1,3H3
InChIKeyDNLDHVDHLQEFGD-UHFFFAOYSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
6-O-(3-methylbut-3-enyl) 1-O-nonyl hexanedioate
CID 91694577
1-O-decyl 6-O-(3-methylbut-3-enyl) hexanedioate
CID 91694578
2-nonanoyloxyacetic acid
CID 19734907
2-undecanoyloxyacetic acid
CID 88767061
2-tetracosanoyloxyacetic acid
CID 88765616
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl octadecanoate?
The IUPAC name of 2-methylprop-2-enyl octadecanoate (CID 21312845) is 2-methylprop-2-enyl octadecanoate.
What is the SMILES notation for 2-methylprop-2-enyl octadecanoate?
The canonical SMILES for 2-methylprop-2-enyl octadecanoate is C=C(C)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-methylprop-2-enyl octadecanoate?
The InChIKey is DNLDHVDHLQEFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h2,4-20H2,1,3H3.
What are the key properties of 2-methylprop-2-enyl octadecanoate?
2-methylprop-2-enyl octadecanoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl octadecanoate is sourced from PubChem (CID 21312845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).