(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid

C14H16O2 — CID 84622246

IUPAC(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
SMILESCc1ccc2c(c1)/C(=C/C(=O)O)CC(C)C2
InChIInChI=1S/C14H16O2/c1-9-3-4-11-5-10(2)6-12(8-14(15)16)13(11)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,16)/b12-8+
InChIKeyQLAHNQWDLMHOAQ-XYOKQWHBSA-N
MW216.28 g/mol
LogP3.05
Rot. Bonds1

About (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid

(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid (PubChem CID 84622246) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
PubChem CID84622246
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
SMILESCc1ccc2c(c1)/C(=C/C(=O)O)CC(C)C2
InChIInChI=1S/C14H16O2/c1-9-3-4-11-5-10(2)6-12(8-14(15)16)13(11)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,16)/b12-8+
InChIKeyQLAHNQWDLMHOAQ-XYOKQWHBSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(7-ethyl-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84626078
(2E)-2-(7-methyl-2,3-dihydrochromen-4-ylidene)acetic acid
CID 163590905
2-(3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84622890
(2S)-2,5-dimethyl-3-methylidene-1,2-dihydroindene
CID 145271864
(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
CID 82077740
2-bromo-3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 166474739
3-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 105431846
2-amino-6-methyl-2,3-dihydroinden-1-one
CID 24973373
(2Z)-2-(3,5-dimethylcyclohex-2-en-1-ylidene)acetic acid
CID 13405193
4-(5-methyl-3-oxo-1,2-dihydroinden-2-yl)butanoic acid
CID 13254244
2-(3,6-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84622892
6-methyl-2-[2-(3-methylphenyl)-2-oxoethylidene]-3H-inden-1-one
CID 22890152

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid (CID 84622246) is (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid is Cc1ccc2c(c1)/C(=C/C(=O)O)CC(C)C2.
What is the InChIKey of (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
The InChIKey is QLAHNQWDLMHOAQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-3-4-11-5-10(2)6-12(8-14(15)16)13(11)7-9/h3-4,7-8,10H,5-6H2,1-2H3,(H,15,16)/b12-8+.
What are the key properties of (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid?
(2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid has a molecular weight of 216.28 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid is sourced from PubChem (CID 84622246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).