1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene

C27H26O4 — CID 174445539

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C9H10O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1,3,5,7,9-12H,2,4,6,8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyFFVSVOIFQISVFF-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.92
Rot. Bonds2

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene (PubChem CID 174445539) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
PubChem CID174445539
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3
InChIInChI=1S/C18H16.C9H10O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1,3,5,7,9-12H,2,4,6,8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyFFVSVOIFQISVFF-UHFFFAOYSA-N
XLogP5.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene (CID 174445539) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene is CC1(C(=O)O)C=CC=C(C(=O)O)C1.c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
The InChIKey is FFVSVOIFQISVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C9H10O4/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-9(8(12)13)4-2-3-6(5-9)7(10)11/h1,3,5,7,9-12H,2,4,6,8H2;2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene has a molecular weight of 414.50 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174445539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).