1-dodecoxybut-3-en-2-yl methyl carbonate

C18H34O4 — CID 102200836

IUPAC1-dodecoxybut-3-en-2-yl methyl carbonate
SMILESC=CC(COCCCCCCCCCCCC)OC(=O)OC
InChIInChI=1S/C18H34O4/c1-4-6-7-8-9-10-11-12-13-14-15-21-16-17(5-2)22-18(19)20-3/h5,17H,2,4,6-16H2,1,3H3
InChIKeyHSICSAUKTYDKDF-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.26
Rot. Bonds15

About 1-dodecoxybut-3-en-2-yl methyl carbonate

1-dodecoxybut-3-en-2-yl methyl carbonate (PubChem CID 102200836) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-dodecoxybut-3-en-2-yl methyl carbonate.

Molecular Properties

Compound Name1-dodecoxybut-3-en-2-yl methyl carbonate
PubChem CID102200836
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name1-dodecoxybut-3-en-2-yl methyl carbonate
SMILESC=CC(COCCCCCCCCCCCC)OC(=O)OC
InChIInChI=1S/C18H34O4/c1-4-6-7-8-9-10-11-12-13-14-15-21-16-17(5-2)22-18(19)20-3/h5,17H,2,4,6-16H2,1,3H3
InChIKeyHSICSAUKTYDKDF-UHFFFAOYSA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4S,5S)-4-ethenyl-5-pentyl-1,3-dioxolan-2-one
CID 10103862
[(2R,3S,12S,13R)-3,12,13-tris(methoxymethoxy)pentadec-14-en-2-yl] prop-2-enoate
CID 155935154
CID 178271246
CID 178271246
1,3-Dioxolane, 2,2-dimethyl-4-[[[2-(2-propenyloxy)hexadecyl]oxy]methyl]-
CID 546779
(4S,5S)-4-ethenyl-2,2-dimethyl-5-tetradecyl-1,3-dioxolane
CID 11484174
(4S,5R)-4-ethenyl-5-nonyl-1,3-dioxolan-2-one
CID 101776255
[(3R)-8-[(4R,5R)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]oct-1-en-4,6-diyn-3-yl] acetate
CID 10361187
4-Ethenyl-5-pentyl-1,3-dioxolan-2-one
CID 15196293
1-Prop-2-enoxycarbonyloxyoctan-2-yl prop-2-enyl carbonate
CID 20234617
7-Ethoxycarbonyloxynon-8-enyl acetate
CID 20765114
CID 59971475
CID 59971475
4-Ethenyl-2-ethyl-2-pentyl-1,3-dioxolane
CID 67840193

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxybut-3-en-2-yl methyl carbonate?
The IUPAC name of 1-dodecoxybut-3-en-2-yl methyl carbonate (CID 102200836) is 1-dodecoxybut-3-en-2-yl methyl carbonate.
What is the SMILES notation for 1-dodecoxybut-3-en-2-yl methyl carbonate?
The canonical SMILES for 1-dodecoxybut-3-en-2-yl methyl carbonate is C=CC(COCCCCCCCCCCCC)OC(=O)OC.
What is the InChIKey of 1-dodecoxybut-3-en-2-yl methyl carbonate?
The InChIKey is HSICSAUKTYDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-4-6-7-8-9-10-11-12-13-14-15-21-16-17(5-2)22-18(19)20-3/h5,17H,2,4,6-16H2,1,3H3.
What are the key properties of 1-dodecoxybut-3-en-2-yl methyl carbonate?
1-dodecoxybut-3-en-2-yl methyl carbonate has a molecular weight of 314.47 g/mol, XLogP of 5.26, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxybut-3-en-2-yl methyl carbonate is sourced from PubChem (CID 102200836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).