(2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate

C18H20O4 — CID 102513729

IUPAC(2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(C)CCC(OCc2ccccc2)=C1
InChIInChI=1S/C18H20O4/c1-3-11-20-18(19)22-17-12-16(10-9-14(17)2)21-13-15-7-5-4-6-8-15/h3-8,12H,1,9-11,13H2,2H3
InChIKeyUDBAQPXRJZSTMI-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.49
Rot. Bonds6

About (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate

(2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate (PubChem CID 102513729) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate.

Molecular Properties

Compound Name(2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate
PubChem CID102513729
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate
SMILESC=CCOC(=O)OC1=C(C)CCC(OCc2ccccc2)=C1
InChIInChI=1S/C18H20O4/c1-3-11-20-18(19)22-17-12-16(10-9-14(17)2)21-13-15-7-5-4-6-8-15/h3-8,12H,1,9-11,13H2,2H3
InChIKeyUDBAQPXRJZSTMI-UHFFFAOYSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate?
The IUPAC name of (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate (CID 102513729) is (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate.
What is the SMILES notation for (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate?
The canonical SMILES for (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate is C=CCOC(=O)OC1=C(C)CCC(OCc2ccccc2)=C1.
What is the InChIKey of (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate?
The InChIKey is UDBAQPXRJZSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-11-20-18(19)22-17-12-16(10-9-14(17)2)21-13-15-7-5-4-6-8-15/h3-8,12H,1,9-11,13H2,2H3.
What are the key properties of (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate?
(2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate has a molecular weight of 300.35 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-phenylmethoxycyclohexa-1,5-dien-1-yl) prop-2-enyl carbonate is sourced from PubChem (CID 102513729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).