acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid

C26H42O2 — CID 142060910

IUPACacetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid
SMILESC#C.CC#CC.CCC(C)(C)C(=O)O.CC[C@H]1[C@@H](C)C=CC2=CCCC[C@@]21C
InChIInChI=1S/C14H22.C6H12O2.C4H6.C2H2/c1-4-13-11(2)8-9-12-7-5-6-10-14(12,13)3;1-4-6(2,3)5(7)8;1-3-4-2;1-2/h7-9,11,13H,4-6,10H2,1-3H3;4H2,1-3H3,(H,7,8);1-2H3;1-2H/t11-,13-,14-;;;/m0.../s1
InChIKeyFHTNBAWDVRJRSG-RQZNLTGWSA-N
MW386.62 g/mol
LogP7.12
Rot. Bonds3

About acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid

acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid (PubChem CID 142060910) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid.

Molecular Properties

Compound Nameacetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid
PubChem CID142060910
Molecular FormulaC26H42O2
Molecular Weight386.62 g/mol
Exact Mass386.32
IUPAC Nameacetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid
SMILESC#C.CC#CC.CCC(C)(C)C(=O)O.CC[C@H]1[C@@H](C)C=CC2=CCCC[C@@]21C
InChIInChI=1S/C14H22.C6H12O2.C4H6.C2H2/c1-4-13-11(2)8-9-12-7-5-6-10-14(12,13)3;1-4-6(2,3)5(7)8;1-3-4-2;1-2/h7-9,11,13H,4-6,10H2,1-3H3;4H2,1-3H3,(H,7,8);1-2H3;1-2H/t11-,13-,14-;;;/m0.../s1
InChIKeyFHTNBAWDVRJRSG-RQZNLTGWSA-N
XLogP7.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylbutanoic acid;methane
CID 159782886
[6-methyl-5-(3-methyl-6-phosphanylhexyl)-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] propanoate
CID 142963761
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761
3-[(2R,3S)-4-bromo-1-oxaspiro[2.5]oct-4-en-2-yl]-2,2-dimethylpropanoic acid
CID 100997354
[6-methyl-5-[2-[(2S)-6-oxooxan-2-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl] 2-methylbutanoate
CID 142254603
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 15837522
(1S,7S,8S,8aR)-8-ethyl-1-methoxy-7-methyl-8a-propyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 142963770
(1-methylcyclohex-2-en-1-yl) 2,2-dimethylbutanoate
CID 58937620
3,3-dimethylpentan-2-one;3,7,8-trimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 144967307
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid
CID 175452511
[[(2S,4aS,5S,6S)-2-ethenyl-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-3,4,5,6-tetrahydro-2H-naphthalen-4a-yl]amino]methyl 2,2-dimethylbutanoate
CID 134457099

Frequently Asked Questions

What is the IUPAC name of acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid?
The IUPAC name of acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid (CID 142060910) is acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid.
What is the SMILES notation for acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid?
The canonical SMILES for acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid is C#C.CC#CC.CCC(C)(C)C(=O)O.CC[C@H]1[C@@H](C)C=CC2=CCCC[C@@]21C.
What is the InChIKey of acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid?
The InChIKey is FHTNBAWDVRJRSG-RQZNLTGWSA-N. The full InChI is InChI=1S/C14H22.C6H12O2.C4H6.C2H2/c1-4-13-11(2)8-9-12-7-5-6-10-14(12,13)3;1-4-6(2,3)5(7)8;1-3-4-2;1-2/h7-9,11,13H,4-6,10H2,1-3H3;4H2,1-3H3,(H,7,8);1-2H3;1-2H/t11-,13-,14-;;;/m0.../s1.
What are the key properties of acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid?
acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid has a molecular weight of 386.62 g/mol, XLogP of 7.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(7S,8S,8aR)-8-ethyl-7,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene;but-2-yne;2,2-dimethylbutanoic acid is sourced from PubChem (CID 142060910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).