(3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid

C18H16O4 — CID 141018935

IUPAC(3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid
SMILESO=C(O)C1=C/C2=C/C=C3\C=C(C(=O)O)/C(=C\C=C1CC2)CC3
InChIInChI=1S/C18H16O4/c19-17(20)15-9-11-1-2-12-4-6-14(16(10-12)18(21)22)8-7-13(15)5-3-11/h1-2,7-10H,3-6H2,(H,19,20)(H,21,22)/b2-1-,8-7?,11-1-,12-2+,13-7-,14-8?
InChIKeyLOJZYOZFSKGANG-MPDAAKRMSA-N
MW296.32 g/mol
LogP3.32
Rot. Bonds2

About (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid

(3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid (PubChem CID 141018935) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid.

Molecular Properties

Compound Name(3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid
PubChem CID141018935
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid
SMILESO=C(O)C1=C/C2=C/C=C3\C=C(C(=O)O)/C(=C\C=C1CC2)CC3
InChIInChI=1S/C18H16O4/c19-17(20)15-9-11-1-2-12-4-6-14(16(10-12)18(21)22)8-7-13(15)5-3-11/h1-2,7-10H,3-6H2,(H,19,20)(H,21,22)/b2-1-,8-7?,11-1-,12-2+,13-7-,14-8?
InChIKeyLOJZYOZFSKGANG-MPDAAKRMSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid with MolForge

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Related Compounds

(3Z,5Z,7Z,11Z)-tricyclo[16.2.2.28,11]tetracosa-1,3,5,7,9,11-hexaene-9-carboxylic acid
CID 139917531
6-hydroxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
CID 70018136
6,7-dihydro-1-benzofuran-4-carboxylic acid
CID 174943247
5-oxocyclopentene-1-carboxylic acid
CID 19392068
4-(4-butylphenyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 123866624
1-(4-phenylcyclohexa-1,3-dien-1-yl)ethanone
CID 163869651
5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid
CID 70385691
1-bromo-4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
CID 88562939
cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 54208574
11,22-diazapentacyclo[13.7.0.04,12.05,10.016,21]docosa-1(15),2,4(12),5,7,9,13,16,18,20-decaene-2,13-dicarboxylic acid
CID 73198810
actinium;6-hydroxynaphthalene-2-carboxylic acid
CID 59891781
4-methylcyclohepta-2,4,7-triene-1,2-dicarboxylic acid
CID 123625122

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid?
The IUPAC name of (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid (CID 141018935) is (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid.
What is the SMILES notation for (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid?
The canonical SMILES for (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid is O=C(O)C1=C/C2=C/C=C3\C=C(C(=O)O)/C(=C\C=C1CC2)CC3.
What is the InChIKey of (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid?
The InChIKey is LOJZYOZFSKGANG-MPDAAKRMSA-N. The full InChI is InChI=1S/C18H16O4/c19-17(20)15-9-11-1-2-12-4-6-14(16(10-12)18(21)22)8-7-13(15)5-3-11/h1-2,7-10H,3-6H2,(H,19,20)(H,21,22)/b2-1-,8-7?,11-1-,12-2+,13-7-,14-8?.
What are the key properties of (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid?
(3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,9E)-tricyclo[8.2.2.24,7]hexadeca-1,3,5,7,9,11-hexaene-5,12-dicarboxylic acid is sourced from PubChem (CID 141018935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).