methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate

C19H32O2 — CID 12982911

IUPACmethyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1[C@H]2CCC[C@H]2C=C[C@@H]1C
InChIInChI=1S/C19H32O2/c1-15-13-14-16-9-8-11-18(16)17(15)10-6-4-3-5-7-12-19(20)21-2/h13-18H,3-12H2,1-2H3/t15-,16-,17+,18-/m0/s1
InChIKeyFQNOCNOFTCLHRR-FJIDUMEYSA-N
MW292.46 g/mol
LogP5.13
Rot. Bonds8

About methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate

methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate (PubChem CID 12982911) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate
PubChem CID12982911
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate
SMILESCOC(=O)CCCCCCC[C@H]1[C@H]2CCC[C@H]2C=C[C@@H]1C
InChIInChI=1S/C19H32O2/c1-15-13-14-16-9-8-11-18(16)17(15)10-6-4-3-5-7-12-19(20)21-2/h13-18H,3-12H2,1-2H3/t15-,16-,17+,18-/m0/s1
InChIKeyFQNOCNOFTCLHRR-FJIDUMEYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate with MolForge

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Related Compounds

methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
CID 57160664
methyl 5-(2,3,4,5-tetramethylcyclopentyl)pentanoate
CID 59909521
methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol
CID 143206822
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071395
methyl 9-[(1S,2S)-2-butylcyclopentyl]nonanoate
CID 101259180
methyl 9-[(1R,2R)-2-butylcyclopentyl]nonanoate
CID 14389759
methyl 7-[(1S,2S)-2-but-1-enylcyclopentyl]heptanoate
CID 57038707
methyl 8-[4-(2-methoxy-2-oxoethyl)cyclohexyl]octanoate
CID 4068552
methyl 8-[(1R,4S)-4-octylcyclobut-2-en-1-yl]octanoate
CID 118183083
4-(5-pentyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl)butanoic acid
CID 71361986
methyl 7-(2-acetyloxy-5-formylcyclopentyl)heptanoate
CID 21319559

Frequently Asked Questions

What is the IUPAC name of methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate?
The IUPAC name of methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate (CID 12982911) is methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate.
What is the SMILES notation for methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate?
The canonical SMILES for methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate is COC(=O)CCCCCCC[C@H]1[C@H]2CCC[C@H]2C=C[C@@H]1C.
What is the InChIKey of methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate?
The InChIKey is FQNOCNOFTCLHRR-FJIDUMEYSA-N. The full InChI is InChI=1S/C19H32O2/c1-15-13-14-16-9-8-11-18(16)17(15)10-6-4-3-5-7-12-19(20)21-2/h13-18H,3-12H2,1-2H3/t15-,16-,17+,18-/m0/s1.
What are the key properties of methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate?
methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate has a molecular weight of 292.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(3aS,4R,5S,7aS)-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]octanoate is sourced from PubChem (CID 12982911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).