[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate

C27H50O3 — CID 141027600

IUPAC[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C=C(/CCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-26(22-6-2)24-30-27(28)25(3)4/h24H,3,5-23H2,1-2,4H3/b26-24-
InChIKeyBGSFNBDTJWMVBL-LCUIJRPUSA-N
MW422.69 g/mol
LogP9.03
Rot. Bonds22

About [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate

[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate (PubChem CID 141027600) has the molecular formula C27H50O3 and a molecular weight of 422.69 g/mol. Its IUPAC name is [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate
PubChem CID141027600
Molecular FormulaC27H50O3
Molecular Weight422.69 g/mol
Exact Mass422.38
IUPAC Name[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C=C(/CCC)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-26(22-6-2)24-30-27(28)25(3)4/h24H,3,5-23H2,1-2,4H3/b26-24-
InChIKeyBGSFNBDTJWMVBL-LCUIJRPUSA-N
XLogP9.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl (E)-2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoate
CID 139632797
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
methane;nonyl 2-methylprop-2-enoate
CID 174847930
methane;tridecyl 2-methylprop-2-enoate
CID 174863529
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
ethenyl acetate;hexadecyl 2-methylprop-2-enoate
CID 174850858
ethenyl acetate;tetradecyl 2-methylprop-2-enoate
CID 175063005
ethenyl acetate;octadecyl 2-methylprop-2-enoate
CID 159374874

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate?
The IUPAC name of [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate (CID 141027600) is [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)O/C=C(/CCC)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate?
The InChIKey is BGSFNBDTJWMVBL-LCUIJRPUSA-N. The full InChI is InChI=1S/C27H50O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-29-26(22-6-2)24-30-27(28)25(3)4/h24H,3,5-23H2,1-2,4H3/b26-24-.
What are the key properties of [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate?
[(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate has a molecular weight of 422.69 g/mol, XLogP of 9.03, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-octadecoxypent-1-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 141027600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).