1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate

C27H45O10P — CID 139913304

IUPAC1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate
SMILESCCC/C=C(\C)C(=O)OC(C)OP(=O)(OC(C)OC(=O)/C(C)=C/CCC)OC(C)OC(=O)/C(C)=C/CCC
InChIInChI=1S/C27H45O10P/c1-10-13-16-19(4)25(28)32-22(7)35-38(31,36-23(8)33-26(29)20(5)17-14-11-2)37-24(9)34-27(30)21(6)18-15-12-3/h16-18,22-24H,10-15H2,1-9H3/b19-16+,20-17+,21-18+
InChIKeyRITQDZAOYZEBHI-VNQRMFGESA-N
MW560.62 g/mol
LogP7.05
Rot. Bonds18

About 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate

1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate (PubChem CID 139913304) has the molecular formula C27H45O10P and a molecular weight of 560.62 g/mol. Its IUPAC name is 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate.

Molecular Properties

Compound Name1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate
PubChem CID139913304
Molecular FormulaC27H45O10P
Molecular Weight560.62 g/mol
Exact Mass560.28
IUPAC Name1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate
SMILESCCC/C=C(\C)C(=O)OC(C)OP(=O)(OC(C)OC(=O)/C(C)=C/CCC)OC(C)OC(=O)/C(C)=C/CCC
InChIInChI=1S/C27H45O10P/c1-10-13-16-19(4)25(28)32-22(7)35-38(31,36-23(8)33-26(29)20(5)17-14-11-2)37-24(9)34-27(30)21(6)18-15-12-3/h16-18,22-24H,10-15H2,1-9H3/b19-16+,20-17+,21-18+
InChIKeyRITQDZAOYZEBHI-VNQRMFGESA-N
XLogP7.05
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-oxopropan-2-yl 2-methylhex-2-enoate
CID 175307016
methyl (E)-2-methylhex-2-enoate
CID 5364816
bis(2-methylhex-2-enoyloxy)alumanyl 2-methylhex-2-enoate
CID 139616676
bis(2-methylpropyl)silyl 2-methylhex-2-enoate
CID 175540666
phosphono (E)-5-hydroxy-2-methylpent-2-enoate
CID 87164753
sulfo (E)-2-methylhex-2-enoate
CID 87119390
carbamoyl 2-methylhex-2-eneperoxoate
CID 173307552
2-propan-2-yloxyhex-2-ene
CID 123193761
1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 139653010
CID 156828344
CID 156828344
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468

Frequently Asked Questions

What is the IUPAC name of 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate?
The IUPAC name of 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate (CID 139913304) is 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate.
What is the SMILES notation for 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate?
The canonical SMILES for 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate is CCC/C=C(\C)C(=O)OC(C)OP(=O)(OC(C)OC(=O)/C(C)=C/CCC)OC(C)OC(=O)/C(C)=C/CCC.
What is the InChIKey of 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate?
The InChIKey is RITQDZAOYZEBHI-VNQRMFGESA-N. The full InChI is InChI=1S/C27H45O10P/c1-10-13-16-19(4)25(28)32-22(7)35-38(31,36-23(8)33-26(29)20(5)17-14-11-2)37-24(9)34-27(30)21(6)18-15-12-3/h16-18,22-24H,10-15H2,1-9H3/b19-16+,20-17+,21-18+.
What are the key properties of 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate?
1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate has a molecular weight of 560.62 g/mol, XLogP of 7.05, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate is sourced from PubChem (CID 139913304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).