buta-1,3-diene;diphenyl carbonate

C17H16O3 — CID 87173366

IUPACbuta-1,3-diene;diphenyl carbonate
SMILESC=CC=C.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.C4H6/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-3-4-2/h1-10H;3-4H,1-2H2
InChIKeyBCHDPNAQCSZIKC-UHFFFAOYSA-N
MW268.31 g/mol
LogP4.62
Rot. Bonds3

About buta-1,3-diene;diphenyl carbonate

buta-1,3-diene;diphenyl carbonate (PubChem CID 87173366) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is buta-1,3-diene;diphenyl carbonate.

Molecular Properties

Compound Namebuta-1,3-diene;diphenyl carbonate
PubChem CID87173366
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Namebuta-1,3-diene;diphenyl carbonate
SMILESC=CC=C.O=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C13H10O3.C4H6/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-3-4-2/h1-10H;3-4H,1-2H2
InChIKeyBCHDPNAQCSZIKC-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethane;molecular iodine
CID 159087497
diphenyl carbonate;phenyl acetate
CID 90936233
(4-fluorophenyl) phenyl carbonate
CID 555788
dec-9-enyl phenyl carbonate
CID 90888843
phenyl prop-2-enoate;triphenylene
CID 159225619
diphenyl carbonate;ethoxyethane
CID 67230205
[4-(4-benzoylphenoxy)carbonyloxyphenyl] prop-2-enoate
CID 151151993
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
diphenyl 2-but-3-en-2-ylpropanedioate
CID 171777600

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;diphenyl carbonate?
The IUPAC name of buta-1,3-diene;diphenyl carbonate (CID 87173366) is buta-1,3-diene;diphenyl carbonate.
What is the SMILES notation for buta-1,3-diene;diphenyl carbonate?
The canonical SMILES for buta-1,3-diene;diphenyl carbonate is C=CC=C.O=C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of buta-1,3-diene;diphenyl carbonate?
The InChIKey is BCHDPNAQCSZIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.C4H6/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-3-4-2/h1-10H;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;diphenyl carbonate?
buta-1,3-diene;diphenyl carbonate has a molecular weight of 268.31 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;diphenyl carbonate is sourced from PubChem (CID 87173366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).