(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid

C17H22O2 — CID 82049643

IUPAC(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C17H22O2/c1-2-3-6-15(12-17(18)19)16-10-9-13-7-4-5-8-14(13)11-16/h9-12H,2-8H2,1H3,(H,18,19)/b15-12+
InChIKeyROQOTOMYFJXKHS-NTCAYCPXSA-N
MW258.36 g/mol
LogP4.22
Rot. Bonds5

About (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid

(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid (PubChem CID 82049643) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid
PubChem CID82049643
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C17H22O2/c1-2-3-6-15(12-17(18)19)16-10-9-13-7-4-5-8-14(13)11-16/h9-12H,2-8H2,1H3,(H,18,19)/b15-12+
InChIKeyROQOTOMYFJXKHS-NTCAYCPXSA-N
XLogP4.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.22
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

(E)-3-(2,3-dihydro-1H-inden-5-yl)hex-2-enoic acid
CID 82049014
(E)-3-(4-chlorophenyl)hept-2-enoic acid
CID 82049214
1-(5,6,7,8-tetrahydronaphthalen-2-yl)nonan-1-one
CID 65449682
2,2-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-1-one
CID 62679922
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
CID 6199583
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
2-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)butanoic acid
CID 116922813
2-ethylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82050708
2-(hexylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82101388
(3E)-3-[(4-fluoro-2-methylphenyl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]hept-1-ene-1,2-diol
CID 177019876
2-methylsulfanyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 116830081
2-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 43160270

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid?
The IUPAC name of (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid (CID 82049643) is (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid.
What is the SMILES notation for (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid?
The canonical SMILES for (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid is CCCC/C(=C\C(=O)O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid?
The InChIKey is ROQOTOMYFJXKHS-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H22O2/c1-2-3-6-15(12-17(18)19)16-10-9-13-7-4-5-8-14(13)11-16/h9-12H,2-8H2,1H3,(H,18,19)/b15-12+.
What are the key properties of (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid?
(E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid has a molecular weight of 258.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)hept-2-enoic acid is sourced from PubChem (CID 82049643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).