buta-1,3-diene;butyl hydrogen carbonate

C9H16O3 — CID 87173183

IUPACbuta-1,3-diene;butyl hydrogen carbonate
SMILESC=CC=C.CCCCOC(=O)O
InChIInChI=1S/C5H10O3.C4H6/c1-2-3-4-8-5(6)7;1-3-4-2/h2-4H2,1H3,(H,6,7);3-4H,1-2H2
InChIKeyHWSFVKPRLLTVEX-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.84
Rot. Bonds4

About buta-1,3-diene;butyl hydrogen carbonate

buta-1,3-diene;butyl hydrogen carbonate (PubChem CID 87173183) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is buta-1,3-diene;butyl hydrogen carbonate.

Molecular Properties

Compound Namebuta-1,3-diene;butyl hydrogen carbonate
PubChem CID87173183
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebuta-1,3-diene;butyl hydrogen carbonate
SMILESC=CC=C.CCCCOC(=O)O
InChIInChI=1S/C5H10O3.C4H6/c1-2-3-4-8-5(6)7;1-3-4-2/h2-4H2,1H3,(H,6,7);3-4H,1-2H2
InChIKeyHWSFVKPRLLTVEX-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl hydrogen carbonate
CID 157271096
calcium;butyl hydrogen carbonate;hydride
CID 173385932
disodium;butyl hydrogen carbonate;hydride
CID 174632839
triheptacontyl hydrogen carbonate
CID 142754463
heptaheptacontyl hydrogen carbonate
CID 162768324
azane;nonyl hydrogen carbonate
CID 175306231
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
calcium;dodecyl hydrogen carbonate;hydride
CID 174789528
buta-1,3-diene;4-butoxycarbonylpenta-2,4-dienoic acid
CID 88761421
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl carbamate;prop-2-enamide
CID 174431220

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;butyl hydrogen carbonate?
The IUPAC name of buta-1,3-diene;butyl hydrogen carbonate (CID 87173183) is buta-1,3-diene;butyl hydrogen carbonate.
What is the SMILES notation for buta-1,3-diene;butyl hydrogen carbonate?
The canonical SMILES for buta-1,3-diene;butyl hydrogen carbonate is C=CC=C.CCCCOC(=O)O.
What is the InChIKey of buta-1,3-diene;butyl hydrogen carbonate?
The InChIKey is HWSFVKPRLLTVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3.C4H6/c1-2-3-4-8-5(6)7;1-3-4-2/h2-4H2,1H3,(H,6,7);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;butyl hydrogen carbonate?
buta-1,3-diene;butyl hydrogen carbonate has a molecular weight of 172.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;butyl hydrogen carbonate is sourced from PubChem (CID 87173183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).