9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate

C20H38O5 — CID 150601683

IUPAC9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCCCC(CCC)C(OC)(OC)OC
InChIInChI=1S/C20H38O5/c1-8-12-17(20(22-5,23-6)24-7)14-10-11-15-18(13-9-2)25-19(21)16(3)4/h17-18H,3,8-15H2,1-2,4-7H3
InChIKeyISAAHGHIEOCPSF-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.84
Rot. Bonds15

About 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate

9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate (PubChem CID 150601683) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate
PubChem CID150601683
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCC)CCCCC(CCC)C(OC)(OC)OC
InChIInChI=1S/C20H38O5/c1-8-12-17(20(22-5,23-6)24-7)14-10-11-15-18(13-9-2)25-19(21)16(3)4/h17-18H,3,8-15H2,1-2,4-7H3
InChIKeyISAAHGHIEOCPSF-UHFFFAOYSA-N
XLogP4.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexadecan-4-yl 2-methylprop-2-enoate
CID 172709828
decan-4-yl 2-methylprop-2-enoate
CID 22149421
pentacosan-13-yl 2-methylprop-2-enoate
CID 54141631
undecan-5-yl 2-methylprop-2-enoate
CID 87158130
tridecan-5-yl 2-methylprop-2-enoate
CID 164546460
4-(trimethoxymethyl)dodecane;hydrochloride
CID 172790816
2,17-dimethyloctadecan-9-yl 2-methylprop-2-enoate
CID 142686582
1-trimethoxysilylundecan-3-yl 2-methylprop-2-enoate
CID 22715444
7,7,8,8,8-pentafluorooctan-4-yl 2-methylprop-2-enoate
CID 90250884
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
1-acetyloxyoctan-4-yl 2-methylprop-2-enoate
CID 87065567

Frequently Asked Questions

What is the IUPAC name of 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate?
The IUPAC name of 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate (CID 150601683) is 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate.
What is the SMILES notation for 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate?
The canonical SMILES for 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCC)CCCCC(CCC)C(OC)(OC)OC.
What is the InChIKey of 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate?
The InChIKey is ISAAHGHIEOCPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-8-12-17(20(22-5,23-6)24-7)14-10-11-15-18(13-9-2)25-19(21)16(3)4/h17-18H,3,8-15H2,1-2,4-7H3.
What are the key properties of 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate?
9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate has a molecular weight of 358.52 g/mol, XLogP of 4.84, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trimethoxymethyl)dodecan-4-yl 2-methylprop-2-enoate is sourced from PubChem (CID 150601683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).