(2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid

C17H28O2 — CID 70968445

IUPAC(2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CCC2CCC(C)C(C)(C)C2C1
InChIInChI=1S/C17H28O2/c1-5-14(16(18)19)13-9-8-12-7-6-11(2)17(3,4)15(12)10-13/h11-12,15H,5-10H2,1-4H3,(H,18,19)/b14-13-
InChIKeyJDMQWMZFJPXUNY-YPKPFQOOSA-N
MW264.41 g/mol
LogP4.65
Rot. Bonds2

About (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid

(2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid (PubChem CID 70968445) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid.

Molecular Properties

Compound Name(2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid
PubChem CID70968445
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid
SMILESCC/C(C(=O)O)=C1\CCC2CCC(C)C(C)(C)C2C1
InChIInChI=1S/C17H28O2/c1-5-14(16(18)19)13-9-8-12-7-6-11(2)17(3,4)15(12)10-13/h11-12,15H,5-10H2,1-4H3,(H,18,19)/b14-13-
InChIKeyJDMQWMZFJPXUNY-YPKPFQOOSA-N
XLogP4.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.65
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-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)propan-1-ol
CID 70968357
(2E)-2-[(4aS,7S,8aS)-7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene]propan-1-ol
CID 58384236
(2E)-2-(7-ethyl-8,8-dimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)propan-1-ol
CID 67421216
2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid
CID 175425299
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)butanoic acid
CID 57374773
3,3',4,4-tetramethylspiro[1,2,3,4a,5,7,8,8a-octahydronaphthalene-6,2'-cyclopropane]-1'-ol
CID 67377373
(1R)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 143623982
(2Z)-2-(1,1-dioxothiolan-3-ylidene)butanoic acid
CID 165441587
(2Z)-2-(2-bicyclo[2.2.2]octanylidene)butanoic acid
CID 165441555
(2Z)-2-spiro[3.4]octan-3-ylidenebutanoic acid
CID 165441153
N-ethyl-2,2,3-trimethylcyclopentane-1-carboxamide
CID 130011813
2-(4-methylcyclohexylidene)propanedioic acid
CID 13115253

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid?
The IUPAC name of (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid (CID 70968445) is (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid.
What is the SMILES notation for (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid?
The canonical SMILES for (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid is CC/C(C(=O)O)=C1\CCC2CCC(C)C(C)(C)C2C1.
What is the InChIKey of (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid?
The InChIKey is JDMQWMZFJPXUNY-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H28O2/c1-5-14(16(18)19)13-9-8-12-7-6-11(2)17(3,4)15(12)10-13/h11-12,15H,5-10H2,1-4H3,(H,18,19)/b14-13-.
What are the key properties of (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid?
(2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid has a molecular weight of 264.41 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(7,8,8-trimethyl-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-ylidene)butanoic acid is sourced from PubChem (CID 70968445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).