2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid

C20H18O2 — CID 23622588

IUPAC2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid
SMILESO=C(O)Cc1cc2ccccc2c2ccc3c(c12)CCCC3
InChIInChI=1S/C20H18O2/c21-19(22)12-15-11-14-6-2-3-7-16(14)18-10-9-13-5-1-4-8-17(13)20(15)18/h2-3,6-7,9-11H,1,4-5,8,12H2,(H,21,22)
InChIKeyKASNZBQDJPPEBS-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.50
Rot. Bonds2

About 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid

2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid (PubChem CID 23622588) has the molecular formula C20H18O2 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid
PubChem CID23622588
Molecular FormulaC20H18O2
Molecular Weight290.36 g/mol
Exact Mass290.13
IUPAC Name2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid
SMILESO=C(O)Cc1cc2ccccc2c2ccc3c(c12)CCCC3
InChIInChI=1S/C20H18O2/c21-19(22)12-15-11-14-6-2-3-7-16(14)18-10-9-13-5-1-4-8-17(13)20(15)18/h2-3,6-7,9-11H,1,4-5,8,12H2,(H,21,22)
InChIKeyKASNZBQDJPPEBS-UHFFFAOYSA-N
XLogP4.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid?
The IUPAC name of 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid (CID 23622588) is 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid.
What is the SMILES notation for 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid?
The canonical SMILES for 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid is O=C(O)Cc1cc2ccccc2c2ccc3c(c12)CCCC3.
What is the InChIKey of 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid?
The InChIKey is KASNZBQDJPPEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2/c21-19(22)12-15-11-14-6-2-3-7-16(14)18-10-9-13-5-1-4-8-17(13)20(15)18/h2-3,6-7,9-11H,1,4-5,8,12H2,(H,21,22).
What are the key properties of 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid?
2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid has a molecular weight of 290.36 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid is sourced from PubChem (CID 23622588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).