[(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate

C30H42O12 — CID 118150684

IUPAC[(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate
SMILESC=CC(=O)OCCCCC(=O)OC1CC[C@@H](OC(=O)CCCCOC(=O)C=C)[C@@H](OC(=O)CCCCOC(=O)C=C)C1
InChIInChI=1S/C30H42O12/c1-4-25(31)37-18-10-7-13-28(34)40-22-16-17-23(41-29(35)14-8-11-19-38-26(32)5-2)24(21-22)42-30(36)15-9-12-20-39-27(33)6-3/h4-6,22-24H,1-3,7-21H2/t22?,23-,24+/m1/s1
InChIKeyLKZVRKSOROYMME-XQFMJXHWSA-N
MW594.65 g/mol
LogP3.60
Rot. Bonds21

About [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate

[(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate (PubChem CID 118150684) has the molecular formula C30H42O12 and a molecular weight of 594.65 g/mol. Its IUPAC name is [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate.

Molecular Properties

Compound Name[(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate
PubChem CID118150684
Molecular FormulaC30H42O12
Molecular Weight594.65 g/mol
Exact Mass594.27
IUPAC Name[(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate
SMILESC=CC(=O)OCCCCC(=O)OC1CC[C@@H](OC(=O)CCCCOC(=O)C=C)[C@@H](OC(=O)CCCCOC(=O)C=C)C1
InChIInChI=1S/C30H42O12/c1-4-25(31)37-18-10-7-13-28(34)40-22-16-17-23(41-29(35)14-8-11-19-38-26(32)5-2)24(21-22)42-30(36)15-9-12-20-39-27(33)6-3/h4-6,22-24H,1-3,7-21H2/t22?,23-,24+/m1/s1
InChIKeyLKZVRKSOROYMME-XQFMJXHWSA-N
XLogP3.60
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate with MolForge

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Related Compounds

[(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate
CID 118406595
(2,2,6,6-tetramethylpiperidin-4-yl) 6-prop-2-enoyloxyhexanoate
CID 90295268
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate
CID 145100505
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
[(3R,4S,5R)-4-(5-oxaldehydoyloxypentanoyloxy)-5,6-bis(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-prop-2-enoyloxypentanoate
CID 118460578
[2,2-bis(6-prop-2-enoyloxyhexanoyloxymethyl)-3-(5-prop-2-enoyloxypentanoyloxy)propyl] 6-prop-2-enoyloxyhexanoate
CID 176640441
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
[4-oxo-4-[4-(4-prop-2-enoyloxybutanoyl)cyclohexyl]butyl] prop-2-enoate
CID 54258663
[(3R,5R)-2,4,5-tris(5-prop-2-enoyloxypentanoyloxy)oxan-3-yl] 5-(1-hydroxyprop-2-enoxy)pentanoate
CID 137428540

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?
The IUPAC name of [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate (CID 118150684) is [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate.
What is the SMILES notation for [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?
The canonical SMILES for [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate is C=CC(=O)OCCCCC(=O)OC1CC[C@@H](OC(=O)CCCCOC(=O)C=C)[C@@H](OC(=O)CCCCOC(=O)C=C)C1.
What is the InChIKey of [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?
The InChIKey is LKZVRKSOROYMME-XQFMJXHWSA-N. The full InChI is InChI=1S/C30H42O12/c1-4-25(31)37-18-10-7-13-28(34)40-22-16-17-23(41-29(35)14-8-11-19-38-26(32)5-2)24(21-22)42-30(36)15-9-12-20-39-27(33)6-3/h4-6,22-24H,1-3,7-21H2/t22?,23-,24+/m1/s1.
What are the key properties of [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?
[(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate has a molecular weight of 594.65 g/mol, XLogP of 3.60, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-bis(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate is sourced from PubChem (CID 118150684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).