4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate

C31H40O6 — CID 101036368

IUPAC4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)c1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C31H40O6/c1-4-6-7-8-9-10-11-12-13-22-35-29(32)25-14-16-27(17-15-25)31(34)37-28-20-18-26(19-21-28)30(33)36-23-24(3)5-2/h4,14-21,24H,1,5-13,22-23H2,2-3H3/t24-/m0/s1
InChIKeyXPPRKDNERSIOGP-DEOSSOPVSA-N
MW508.66 g/mol
LogP7.57
Rot. Bonds17

About 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate

4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate (PubChem CID 101036368) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
PubChem CID101036368
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate
SMILESC=CCCCCCCCCCOC(=O)c1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1
InChIInChI=1S/C31H40O6/c1-4-6-7-8-9-10-11-12-13-22-35-29(32)25-14-16-27(17-15-25)31(34)37-28-20-18-26(19-21-28)30(33)36-23-24(3)5-2/h4,14-21,24H,1,5-13,22-23H2,2-3H3/t24-/m0/s1
InChIKeyXPPRKDNERSIOGP-DEOSSOPVSA-N
XLogP7.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-methylbutoxy]carbonylphenyl] 4-oct-7-enoyloxybenzoate
CID 100918987
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
[4-(4-methylhexoxy)phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 67948224
[4-[(4S)-4-methylhexoxy]phenyl] 4-(4-hex-5-enoxyphenyl)benzoate
CID 54538599
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 102468863

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate (CID 101036368) is 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate is C=CCCCCCCCCCOC(=O)c1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1.
What is the InChIKey of 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate?
The InChIKey is XPPRKDNERSIOGP-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H40O6/c1-4-6-7-8-9-10-11-12-13-22-35-29(32)25-14-16-27(17-15-25)31(34)37-28-20-18-26(19-21-28)30(33)36-23-24(3)5-2/h4,14-21,24H,1,5-13,22-23H2,2-3H3/t24-/m0/s1.
What are the key properties of 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate?
4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate has a molecular weight of 508.66 g/mol, XLogP of 7.57, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[(2S)-2-methylbutoxy]carbonylphenyl] 1-O-undec-10-enyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 101036368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).