3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate

C19H26O2 — CID 163472773

IUPAC3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate
SMILESCCC(CC)(OC(=O)C(C)C)C1=CC=C2C=CC=CC2C1
InChIInChI=1S/C19H26O2/c1-5-19(6-2,21-18(20)14(3)4)17-12-11-15-9-7-8-10-16(15)13-17/h7-12,14,16H,5-6,13H2,1-4H3
InChIKeyBXXRXJAYIISKHC-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.74
Rot. Bonds5

About 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate

3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate (PubChem CID 163472773) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate.

Molecular Properties

Compound Name3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate
PubChem CID163472773
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate
SMILESCCC(CC)(OC(=O)C(C)C)C1=CC=C2C=CC=CC2C1
InChIInChI=1S/C19H26O2/c1-5-19(6-2,21-18(20)14(3)4)17-12-11-15-9-7-8-10-16(15)13-17/h7-12,14,16H,5-6,13H2,1-4H3
InChIKeyBXXRXJAYIISKHC-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
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[(1S,4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate
CID 11287016
p-Mentha-2,8-dien-1-yl acetate
CID 72784810
1-Bicyclo[6.2.2]dodeca-8(12),9-dienyl acetate
CID 13113850
4-(3-Cyclohexylideneprop-1-en-2-yl)-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
CID 102349130
(2-Ethenyl-1-methylcyclohept-2-en-1-yl) acetate
CID 122395885
4,7-Dimethyl-5,6,7,7a-tetrahydro-1H-inden-5-yl 2-methylpropanoate
CID 73556556
Fupyrone B
CID 170988542
5-(2-ethyl,5-methylheptanyl)-3-methyl-2H-pyran-2-one
CID 91750805
[5-(2,5-Dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
2-(4-Methylcyclohexa-1,3-dien-1-yl)propan-2-yl acetate
CID 14965354
(1-Cyclohexylcyclohex-2-en-1-yl) 2-methylprop-2-enoate
CID 21131305

Frequently Asked Questions

What is the IUPAC name of 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate?
The IUPAC name of 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate (CID 163472773) is 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate.
What is the SMILES notation for 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate?
The canonical SMILES for 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate is CCC(CC)(OC(=O)C(C)C)C1=CC=C2C=CC=CC2C1.
What is the InChIKey of 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate?
The InChIKey is BXXRXJAYIISKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2/c1-5-19(6-2,21-18(20)14(3)4)17-12-11-15-9-7-8-10-16(15)13-17/h7-12,14,16H,5-6,13H2,1-4H3.
What are the key properties of 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate?
3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate has a molecular weight of 286.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,8a-dihydronaphthalen-2-yl)pentan-3-yl 2-methylpropanoate is sourced from PubChem (CID 163472773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).