trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate

C40H70O4 — CID 162867324

IUPACtrans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H]1CCC[C@@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C40H70O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-44-40(42)37-30-28-29-36(37)35-31-32-39(43-2)38(41)34-35/h31-32,34,36-37,41H,3-30,33H2,1-2H3/t36-,37+/m1/s1
InChIKeyBWGDZUGXPBDGMF-AARKOHAPSA-N
MW615.00 g/mol
LogP12.60
Rot. Bonds29

About trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate

trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate (PubChem CID 162867324) has the molecular formula C40H70O4 and a molecular weight of 615.00 g/mol. Its IUPAC name is trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate
PubChem CID162867324
Molecular FormulaC40H70O4
Molecular Weight615.00 g/mol
Exact Mass614.53
IUPAC Nametrans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H]1CCC[C@@H]1c1ccc(OC)c(O)c1
InChIInChI=1S/C40H70O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-44-40(42)37-30-28-29-36(37)35-31-32-39(43-2)38(41)34-35/h31-32,34,36-37,41H,3-30,33H2,1-2H3/t36-,37+/m1/s1
InChIKeyBWGDZUGXPBDGMF-AARKOHAPSA-N
XLogP12.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.00
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91722003
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
tetracosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162869680
2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530

Frequently Asked Questions

What is the IUPAC name of trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate (CID 162867324) is trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate is CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)[C@H]1CCC[C@@H]1c1ccc(OC)c(O)c1.
What is the InChIKey of trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate?
The InChIKey is BWGDZUGXPBDGMF-AARKOHAPSA-N. The full InChI is InChI=1S/C40H70O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-33-44-40(42)37-30-28-29-36(37)35-31-32-39(43-2)38(41)34-35/h31-32,34,36-37,41H,3-30,33H2,1-2H3/t36-,37+/m1/s1.
What are the key properties of trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate?
trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate has a molecular weight of 615.00 g/mol, XLogP of 12.60, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-heptacosyl (1S,2S)-2-(3-hydroxy-4-methoxyphenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 162867324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).