trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate

C30H40O4 — CID 7154916

IUPACtrans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)[C@H]2CCC[C@H](C(=O)Oc3ccc(CCCCC)cc3)C2)cc1
InChIInChI=1S/C30H40O4/c1-3-5-7-10-23-14-18-27(19-15-23)33-29(31)25-12-9-13-26(22-25)30(32)34-28-20-16-24(17-21-28)11-8-6-4-2/h14-21,25-26H,3-13,22H2,1-2H3/t25-,26-/m0/s1
InChIKeyATCOQQODYJAXPJ-UIOOFZCWSA-N
MW464.65 g/mol
LogP7.47
Rot. Bonds12

About trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate

trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate (PubChem CID 7154916) has the molecular formula C30H40O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Nametrans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
PubChem CID7154916
Molecular FormulaC30H40O4
Molecular Weight464.65 g/mol
Exact Mass464.29
IUPAC Nametrans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)[C@H]2CCC[C@H](C(=O)Oc3ccc(CCCCC)cc3)C2)cc1
InChIInChI=1S/C30H40O4/c1-3-5-7-10-23-14-18-27(19-15-23)33-29(31)25-12-9-13-26(22-25)30(32)34-28-20-16-24(17-21-28)11-8-6-4-2/h14-21,25-26H,3-13,22H2,1-2H3/t25-,26-/m0/s1
InChIKeyATCOQQODYJAXPJ-UIOOFZCWSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
[4-[2-(propylamino)ethyl]phenyl] cyclobutanecarboxylate
CID 82532826
(4-butylphenyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57220026
CID 159386596
CID 159386596
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate
CID 23271959
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 142377352
(4-decylphenyl) acetate
CID 57064765

Frequently Asked Questions

What is the IUPAC name of trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate?
The IUPAC name of trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate (CID 7154916) is trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate?
The canonical SMILES for trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate is CCCCCc1ccc(OC(=O)[C@H]2CCC[C@H](C(=O)Oc3ccc(CCCCC)cc3)C2)cc1.
What is the InChIKey of trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate?
The InChIKey is ATCOQQODYJAXPJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H40O4/c1-3-5-7-10-23-14-18-27(19-15-23)33-29(31)25-12-9-13-26(22-25)30(32)34-28-20-16-24(17-21-28)11-8-6-4-2/h14-21,25-26H,3-13,22H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate?
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate has a molecular weight of 464.65 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 7154916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).