[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate

C40H56O3 — CID 139715977

IUPAC[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc([C@H](C)CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H56O3/c1-4-6-8-10-11-12-13-14-16-18-32-42-38-28-26-36(27-29-38)35-20-22-37(23-21-35)40(41)43-39-30-24-34(25-31-39)33(3)19-17-15-9-7-5-2/h20-31,33H,4-19,32H2,1-3H3/t33-/m1/s1
InChIKeyVKHBGYQYAOWFEL-MGBGTMOVSA-N
MW584.89 g/mol
LogP12.34
Rot. Bonds22

About [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate

[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate (PubChem CID 139715977) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate.

Molecular Properties

Compound Name[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
PubChem CID139715977
Molecular FormulaC40H56O3
Molecular Weight584.89 g/mol
Exact Mass584.42
IUPAC Name[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc([C@H](C)CCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C40H56O3/c1-4-6-8-10-11-12-13-14-16-18-32-42-38-28-26-36(27-29-38)35-20-22-37(23-21-35)40(41)43-39-30-24-34(25-31-39)33(3)19-17-15-9-7-5-2/h20-31,33H,4-19,32H2,1-3H3/t33-/m1/s1
InChIKeyVKHBGYQYAOWFEL-MGBGTMOVSA-N
XLogP12.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
(4-propylphenyl) 4-(4-heptan-2-ylphenyl)benzoate
CID 22089464
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
The IUPAC name of [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate (CID 139715977) is [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate.
What is the SMILES notation for [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
The canonical SMILES for [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc([C@H](C)CCCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
The InChIKey is VKHBGYQYAOWFEL-MGBGTMOVSA-N. The full InChI is InChI=1S/C40H56O3/c1-4-6-8-10-11-12-13-14-16-18-32-42-38-28-26-36(27-29-38)35-20-22-37(23-21-35)40(41)43-39-30-24-34(25-31-39)33(3)19-17-15-9-7-5-2/h20-31,33H,4-19,32H2,1-3H3/t33-/m1/s1.
What are the key properties of [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate?
[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate has a molecular weight of 584.89 g/mol, XLogP of 12.34, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate is sourced from PubChem (CID 139715977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).