ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate

C37H62O4 — CID 142615529

IUPACethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
SMILESC=CCCCCC.CC.CC.CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C26H36O4.C7H14.2C2H6/c1-3-5-7-9-11-21-28-23-14-12-22(13-15-23)26(27)30-25-18-16-24(17-19-25)29-20-10-8-6-4-2;1-3-5-7-6-4-2;2*1-2/h12-19H,3-11,20-21H2,1-2H3;3H,1,4-7H2,2H3;2*1-2H3
InChIKeyZZRHZEDJAPGDEV-UHFFFAOYSA-N
MW570.90 g/mol
LogP12.02
Rot. Bonds19

About ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate

ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate (PubChem CID 142615529) has the molecular formula C37H62O4 and a molecular weight of 570.90 g/mol. Its IUPAC name is ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate.

Molecular Properties

Compound Nameethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
PubChem CID142615529
Molecular FormulaC37H62O4
Molecular Weight570.90 g/mol
Exact Mass570.46
IUPAC Nameethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
SMILESC=CCCCCC.CC.CC.CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C26H36O4.C7H14.2C2H6/c1-3-5-7-9-11-21-28-23-14-12-22(13-15-23)26(27)30-25-18-16-24(17-19-25)29-20-10-8-6-4-2;1-3-5-7-6-4-2;2*1-2/h12-19H,3-11,20-21H2,1-2H3;3H,1,4-7H2,2H3;2*1-2H3
InChIKeyZZRHZEDJAPGDEV-UHFFFAOYSA-N
XLogP12.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
CID 91260263

Frequently Asked Questions

What is the IUPAC name of ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate?
The IUPAC name of ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate (CID 142615529) is ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate.
What is the SMILES notation for ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate?
The canonical SMILES for ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate is C=CCCCCC.CC.CC.CCCCCCCOc1ccc(C(=O)Oc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate?
The InChIKey is ZZRHZEDJAPGDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4.C7H14.2C2H6/c1-3-5-7-9-11-21-28-23-14-12-22(13-15-23)26(27)30-25-18-16-24(17-19-25)29-20-10-8-6-4-2;1-3-5-7-6-4-2;2*1-2/h12-19H,3-11,20-21H2,1-2H3;3H,1,4-7H2,2H3;2*1-2H3.
What are the key properties of ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate?
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate has a molecular weight of 570.90 g/mol, XLogP of 12.02, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate is sourced from PubChem (CID 142615529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).