methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate

C23H36O3 — CID 10737271

IUPACmethyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate
SMILESCCCCCC1=C(/C=C/C(O)CCCCC(=O)OC)CC2CC=CCC12
InChIInChI=1S/C23H36O3/c1-3-4-5-12-22-19(17-18-10-6-8-13-21(18)22)15-16-20(24)11-7-9-14-23(25)26-2/h6,8,15-16,18,20-21,24H,3-5,7,9-14,17H2,1-2H3/b16-15+
InChIKeyNTMFJUDPMDAETC-FOCLMDBBSA-N
MW360.54 g/mol
LogP5.50
Rot. Bonds11

About methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate

methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate (PubChem CID 10737271) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate.

Molecular Properties

Compound Namemethyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate
PubChem CID10737271
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Namemethyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate
SMILESCCCCCC1=C(/C=C/C(O)CCCCC(=O)OC)CC2CC=CCC12
InChIInChI=1S/C23H36O3/c1-3-4-5-12-22-19(17-18-10-6-8-13-21(18)22)15-16-20(24)11-7-9-14-23(25)26-2/h6,8,15-16,18,20-21,24H,3-5,7,9-14,17H2,1-2H3/b16-15+
InChIKeyNTMFJUDPMDAETC-FOCLMDBBSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate?
The IUPAC name of methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate (CID 10737271) is methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate.
What is the SMILES notation for methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate?
The canonical SMILES for methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate is CCCCCC1=C(/C=C/C(O)CCCCC(=O)OC)CC2CC=CCC12.
What is the InChIKey of methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate?
The InChIKey is NTMFJUDPMDAETC-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H36O3/c1-3-4-5-12-22-19(17-18-10-6-8-13-21(18)22)15-16-20(24)11-7-9-14-23(25)26-2/h6,8,15-16,18,20-21,24H,3-5,7,9-14,17H2,1-2H3/b16-15+.
What are the key properties of methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate?
methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate has a molecular weight of 360.54 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-hydroxy-8-(3-pentyl-3a,4,7,7a-tetrahydro-1H-inden-2-yl)oct-7-enoate is sourced from PubChem (CID 10737271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).