2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate

C28H52O2 — CID 57264778

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2CCCCC21
InChIInChI=1S/C28H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28(29)30-27-24-23-25-20-18-19-21-26(25)27/h25-27H,2-24H2,1H3
InChIKeyDQVRBWVGKXZORN-UHFFFAOYSA-N
MW420.72 g/mol
LogP9.15
Rot. Bonds18

About 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate

2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate (PubChem CID 57264778) has the molecular formula C28H52O2 and a molecular weight of 420.72 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
PubChem CID57264778
Molecular FormulaC28H52O2
Molecular Weight420.72 g/mol
Exact Mass420.40
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2CCCCC21
InChIInChI=1S/C28H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28(29)30-27-24-23-25-20-18-19-21-26(25)27/h25-27H,2-24H2,1H3
InChIKeyDQVRBWVGKXZORN-UHFFFAOYSA-N
XLogP9.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate with MolForge

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Related Compounds

1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl butanoate
CID 16756226
(2-methoxycyclohexyl) hexanoate
CID 78887524
2-bicyclo[4.3.2]undecanyl hexadecanoate
CID 90762696
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487
[2-(2-methylprop-2-enoyloxy)cyclohexyl] decanoate
CID 71388892
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
CID 174350409
cyclobutyl pentadecanoate
CID 46229794
cyclopropyl decanoate
CID 154321154
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yloxy)-4-oxobutanoic acid
CID 151449633
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl] heptanoate
CID 125473381
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate (CID 57264778) is 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate?
The InChIKey is DQVRBWVGKXZORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28(29)30-27-24-23-25-20-18-19-21-26(25)27/h25-27H,2-24H2,1H3.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate?
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate has a molecular weight of 420.72 g/mol, XLogP of 9.15, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl nonadecanoate is sourced from PubChem (CID 57264778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).