(6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate

C17H28O5 — CID 144971658

IUPAC(6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate
SMILESCCCOC1=CC=C(C(=O)OCCCCCC(O)OC)CC1
InChIInChI=1S/C17H28O5/c1-3-12-21-15-10-8-14(9-11-15)17(19)22-13-6-4-5-7-16(18)20-2/h8,10,16,18H,3-7,9,11-13H2,1-2H3
InChIKeyTVCQBOXEVKUCHB-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.09
Rot. Bonds11

About (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate

(6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 144971658) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name(6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate
PubChem CID144971658
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate
SMILESCCCOC1=CC=C(C(=O)OCCCCCC(O)OC)CC1
InChIInChI=1S/C17H28O5/c1-3-12-21-15-10-8-14(9-11-15)17(19)22-13-6-4-5-7-16(18)20-2/h8,10,16,18H,3-7,9,11-13H2,1-2H3
InChIKeyTVCQBOXEVKUCHB-UHFFFAOYSA-N
XLogP3.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Bombardolide B
CID 10397433
(5E)-3-(3-hydroxypropyl)-5-propylidenefuran-2-one
CID 11126896
3-(3-Hydroxypropyl)-5-propylidenefuran-2-one
CID 85132198
Angupyrone C
CID 156581431
3-ethyl-2-hydroxy-7-methyl-4-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164183
2-hydroxy-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164187
Butyl 4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 68214825
4-(3,4-Dimethoxycyclohexa-1,3-diene-1-carbonyl)oxycyclohexa-1,3-diene-1-carboxylic acid
CID 71173493
Ethyl 4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 121321422
3,7-Dimethyloct-6-enyl 4-hydroxycyclohexa-1,3-diene-1-carboxylate
CID 142138184
Ethyl 3-[6-(4-ethoxy-4-hydroxybutoxy)-2-(6-hydroxyhexyl)cyclohexa-1,5-dien-1-yl]propanoate
CID 143820185
4-(But-1-en-2-yloxymethyl)cyclohexa-1,3-diene-1-carboxylic acid;ethane;2-methylprop-2-enoic acid
CID 144069152

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate (CID 144971658) is (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate is CCCOC1=CC=C(C(=O)OCCCCCC(O)OC)CC1.
What is the InChIKey of (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is TVCQBOXEVKUCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-3-12-21-15-10-8-14(9-11-15)17(19)22-13-6-4-5-7-16(18)20-2/h8,10,16,18H,3-7,9,11-13H2,1-2H3.
What are the key properties of (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate?
(6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-6-methoxyhexyl) 4-propoxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 144971658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).