carbonic acid;hexa-1,3,5-trienylbenzene

C13H14O3 — CID 118450762

IUPACcarbonic acid;hexa-1,3,5-trienylbenzene
SMILESC=CC=CC=Cc1ccccc1.O=C(O)O
InChIInChI=1S/C12H12.CH2O3/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3)4/h2-11H,1H2;(H2,2,3,4)
InChIKeyVRHYLORXTFQMOO-UHFFFAOYSA-N
MW218.25 g/mol
LogP3.66
Rot. Bonds3

About carbonic acid;hexa-1,3,5-trienylbenzene

carbonic acid;hexa-1,3,5-trienylbenzene (PubChem CID 118450762) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is carbonic acid;hexa-1,3,5-trienylbenzene.

Molecular Properties

Compound Namecarbonic acid;hexa-1,3,5-trienylbenzene
PubChem CID118450762
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Namecarbonic acid;hexa-1,3,5-trienylbenzene
SMILESC=CC=CC=Cc1ccccc1.O=C(O)O
InChIInChI=1S/C12H12.CH2O3/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3)4/h2-11H,1H2;(H2,2,3,4)
InChIKeyVRHYLORXTFQMOO-UHFFFAOYSA-N
XLogP3.66
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3Z)-hexa-1,3,5-trienyl]benzene
CID 12714123
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
(E)-but-2-enoic acid;hexa-1,3,5-trienylbenzene
CID 88655191
benzene;buta-1,3-dienylbenzene;ethene
CID 174664809
buta-1,3-dienylbenzene;tetrahydrochloride
CID 173415129
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
acetaldehyde;buta-1,3-dienylbenzene
CID 173416032
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
7-phenylhepta-1,4,6-trien-3-one
CID 85345780
sodium;buta-1,3-diene;5-phenylpenta-2,4-dienoate
CID 175798582

Frequently Asked Questions

What is the IUPAC name of carbonic acid;hexa-1,3,5-trienylbenzene?
The IUPAC name of carbonic acid;hexa-1,3,5-trienylbenzene (CID 118450762) is carbonic acid;hexa-1,3,5-trienylbenzene.
What is the SMILES notation for carbonic acid;hexa-1,3,5-trienylbenzene?
The canonical SMILES for carbonic acid;hexa-1,3,5-trienylbenzene is C=CC=CC=Cc1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;hexa-1,3,5-trienylbenzene?
The InChIKey is VRHYLORXTFQMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.CH2O3/c1-2-3-4-6-9-12-10-7-5-8-11-12;2-1(3)4/h2-11H,1H2;(H2,2,3,4).
What are the key properties of carbonic acid;hexa-1,3,5-trienylbenzene?
carbonic acid;hexa-1,3,5-trienylbenzene has a molecular weight of 218.25 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;hexa-1,3,5-trienylbenzene is sourced from PubChem (CID 118450762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).