(2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid

C13H14O3 — CID 6604757

IUPAC(2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
SMILESO=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIInChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+/t13-/m0/s1
InChIKeyUADPGHINQMWEAG-FROQITRMSA-N
MW218.25 g/mol
LogP2.07
Rot. Bonds1

About (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid

(2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid (PubChem CID 6604757) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
PubChem CID6604757
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
SMILESO=C(O)/C=C1\CCCc2ccccc2[C@H]1O
InChIInChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+/t13-/m0/s1
InChIKeyUADPGHINQMWEAG-FROQITRMSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
1-pyrrolidin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69194422
1,2,3,4-tetrahydronaphthalen-1-ol
CID 10723
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
5-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylic acid
CID 59125395
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)cyclohexane-1-carboxylic acid
CID 65054525
decacyclo[57.4.0.03,8.010,15.017,22.024,29.031,36.038,43.045,50.052,57]trihexaconta-1(63),3,5,7,10,12,14,17,19,21,24,26,28,31,33,35,38,40,42,45,47,49,52,54,56,59,61-heptacosaene-2,16-diol
CID 10033475
(2S,4R)-tricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-3-carboxylic acid
CID 21356022
4-(1,2,3,4-tetrahydronaphthalen-1-yloxy)but-2-enoic acid
CID 76940962

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid?
The IUPAC name of (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid (CID 6604757) is (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid.
What is the SMILES notation for (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid?
The canonical SMILES for (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid is O=C(O)/C=C1\CCCc2ccccc2[C@H]1O.
What is the InChIKey of (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid?
The InChIKey is UADPGHINQMWEAG-FROQITRMSA-N. The full InChI is InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+/t13-/m0/s1.
What are the key properties of (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid?
(2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid has a molecular weight of 218.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5S)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid is sourced from PubChem (CID 6604757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).