4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid

C16H18O6 — CID 89276570

IUPAC4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=C)OCCCCOC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18O6/c1-3-12(2)20-10-4-5-11-21-16(19)22-14-8-6-13(7-9-14)15(17)18/h3,6-9H,1-2,4-5,10-11H2,(H,17,18)
InChIKeySPDPZOIGKIJOHO-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.40
Rot. Bonds9

About 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid

4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid (PubChem CID 89276570) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid.

Molecular Properties

Compound Name4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid
PubChem CID89276570
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid
SMILESC=CC(=C)OCCCCOC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H18O6/c1-3-12(2)20-10-4-5-11-21-16(19)22-14-8-6-13(7-9-14)15(17)18/h3,6-9H,1-2,4-5,10-11H2,(H,17,18)
InChIKeySPDPZOIGKIJOHO-UHFFFAOYSA-N
XLogP3.40
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4-benzoylphenyl) 2-buta-1,3-dien-2-yloxyethyl carbonate
CID 166045571
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
4-dodecoxycarbonyloxybenzoic acid
CID 54565697
4-nonoxycarbonyloxybenzoic acid;hydrochloride
CID 67933333
3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
4-(2-propoxyethoxycarbonyloxy)benzoic acid
CID 170391078
dec-9-enyl phenyl carbonate
CID 90888843
[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576
[4-(4-aminophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 89271786

Frequently Asked Questions

What is the IUPAC name of 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid?
The IUPAC name of 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid (CID 89276570) is 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid.
What is the SMILES notation for 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid?
The canonical SMILES for 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid is C=CC(=C)OCCCCOC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid?
The InChIKey is SPDPZOIGKIJOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-3-12(2)20-10-4-5-11-21-16(19)22-14-8-6-13(7-9-14)15(17)18/h3,6-9H,1-2,4-5,10-11H2,(H,17,18).
What are the key properties of 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid?
4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid has a molecular weight of 306.31 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-buta-1,3-dien-2-yloxybutoxycarbonyloxy)benzoic acid is sourced from PubChem (CID 89276570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).