bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate

C19H22O5 — CID 67828798

IUPACbis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate
SMILESCC=COC1(OC(=O)OC2(OC=CC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C19H22O5/c1-3-15-21-18(11-7-5-8-12-18)23-17(20)24-19(22-16-4-2)13-9-6-10-14-19/h3-11,13,15-16H,12,14H2,1-2H3
InChIKeyXDDNAQAJOLRJAZ-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.66
Rot. Bonds6

About bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate

bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate (PubChem CID 67828798) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate.

Molecular Properties

Compound Namebis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate
PubChem CID67828798
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namebis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate
SMILESCC=COC1(OC(=O)OC2(OC=CC)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C19H22O5/c1-3-15-21-18(11-7-5-8-12-18)23-17(20)24-19(22-16-4-2)13-9-6-10-14-19/h3-11,13,15-16H,12,14H2,1-2H3
InChIKeyXDDNAQAJOLRJAZ-UHFFFAOYSA-N
XLogP4.66
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate?
The IUPAC name of bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate (CID 67828798) is bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate.
What is the SMILES notation for bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate?
The canonical SMILES for bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate is CC=COC1(OC(=O)OC2(OC=CC)C=CC=CC2)C=CC=CC1.
What is the InChIKey of bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate?
The InChIKey is XDDNAQAJOLRJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-3-15-21-18(11-7-5-8-12-18)23-17(20)24-19(22-16-4-2)13-9-6-10-14-19/h3-11,13,15-16H,12,14H2,1-2H3.
What are the key properties of bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate?
bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate has a molecular weight of 330.38 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-prop-1-enoxycyclohexa-2,4-dien-1-yl) carbonate is sourced from PubChem (CID 67828798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).