(Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid

C27H52O3Si — CID 157440626

IUPAC(Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](C)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C27H52O3Si/c1-6-10-11-12-13-17-20-25-24(19-16-14-15-18-21-27(28)29)23(5)22-26(25)30-31(7-2,8-3)9-4/h14,16,23-26H,6-13,15,17-22H2,1-5H3,(H,28,29)/b16-14-/t23-,24-,25+,26+/m0/s1
InChIKeyRTNHPWQURUPJDM-DTVQZHNSSA-N
MW452.80 g/mol
LogP8.60
Rot. Bonds18

About (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid (PubChem CID 157440626) has the molecular formula C27H52O3Si and a molecular weight of 452.80 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid
PubChem CID157440626
Molecular FormulaC27H52O3Si
Molecular Weight452.80 g/mol
Exact Mass452.37
IUPAC Name(Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid
SMILESCCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](C)C[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C27H52O3Si/c1-6-10-11-12-13-17-20-25-24(19-16-14-15-18-21-27(28)29)23(5)22-26(25)30-31(7-2,8-3)9-4/h14,16,23-26H,6-13,15,17-22H2,1-5H3,(H,28,29)/b16-14-/t23-,24-,25+,26+/m0/s1
InChIKeyRTNHPWQURUPJDM-DTVQZHNSSA-N
XLogP8.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2R,3R,5S)-5-methyl-3-triethylsilyloxy-2-[(3S)-3-triethylsilyloxydecyl]cyclopentyl]hept-5-enoyl chloride
CID 157480393
[1-[1-[1-(1-chloro-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-methoxypropanoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3-hydroxy-5-methyl-2-octylcyclopentyl]hept-5-enoate;propan-2-yl (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoate
CID 158489317
[(1R,2R,4S)-3-[(Z)-hept-2-enyl]-4-methyl-2-(3-methylbutyl)cyclopentyl]oxy-trimethylsilane
CID 58918222
7-[(1R,4R,5R,6R)-6-oct-2-enyl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 88845484
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
(E)-7-[3,5-dihydroxy-2-(3-oxodecyl)cyclopentyl]hept-5-enoic acid
CID 5354032
(Z)-tetradec-5-enoic acid
CID 5312400
heptacos-5-enoic acid
CID 169277466
(Z)-tricos-5-enoic acid
CID 170849785
7-[(6R)-6-[(E)-oct-1-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid
CID 171369795
4-[2-[(E)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
CID 20670093
4-[(1S,2S,3S,5R)-2-[(Z)-hept-2-enyl]-3,5-dimethylcyclopentyl]butan-2-one
CID 59960771

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid (CID 157440626) is (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid is CCCCCCCC[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](C)C[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid?
The InChIKey is RTNHPWQURUPJDM-DTVQZHNSSA-N. The full InChI is InChI=1S/C27H52O3Si/c1-6-10-11-12-13-17-20-25-24(19-16-14-15-18-21-27(28)29)23(5)22-26(25)30-31(7-2,8-3)9-4/h14,16,23-26H,6-13,15,17-22H2,1-5H3,(H,28,29)/b16-14-/t23-,24-,25+,26+/m0/s1.
What are the key properties of (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid has a molecular weight of 452.80 g/mol, XLogP of 8.60, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2R,3R,5S)-5-methyl-2-octyl-3-triethylsilyloxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 157440626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).