[2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate

C23H37NO8 — CID 23571697

IUPAC[2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)CCC(COC(=O)C(=C)C)NC(=O)OC(COCOC(=C)C)COCOC(=C)C
InChIInChI=1S/C23H37NO8/c1-16(2)9-10-20(11-29-22(25)17(3)4)24-23(26)32-21(12-27-14-30-18(5)6)13-28-15-31-19(7)8/h20-21H,1,3,5,7,9-15H2,2,4,6,8H3,(H,24,26)
InChIKeyZYCKDSFLFDMQGP-UHFFFAOYSA-N
MW455.55 g/mol
LogP3.97
Rot. Bonds18

About [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate

[2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate (PubChem CID 23571697) has the molecular formula C23H37NO8 and a molecular weight of 455.55 g/mol. Its IUPAC name is [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate
PubChem CID23571697
Molecular FormulaC23H37NO8
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name[2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)CCC(COC(=O)C(=C)C)NC(=O)OC(COCOC(=C)C)COCOC(=C)C
InChIInChI=1S/C23H37NO8/c1-16(2)9-10-20(11-29-22(25)17(3)4)24-23(26)32-21(12-27-14-30-18(5)6)13-28-15-31-19(7)8/h20-21H,1,3,5,7,9-15H2,2,4,6,8H3,(H,24,26)
InChIKeyZYCKDSFLFDMQGP-UHFFFAOYSA-N
XLogP3.97
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoxypropan-2-yl] 3-oxobutanoate
CID 88727868
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
[3-hydroxy-2-(methylamino)propyl] 2-methylprop-2-enoate
CID 147479028
[2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 20615559
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
2-[2-[2-(prop-1-en-2-yloxymethoxy)ethoxycarbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
CID 23571684
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
2-[[1-(2-fluoroethoxy)-3-(fluoromethoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 88857837
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate (CID 23571697) is [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate is C=C(C)CCC(COC(=O)C(=C)C)NC(=O)OC(COCOC(=C)C)COCOC(=C)C.
What is the InChIKey of [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate?
The InChIKey is ZYCKDSFLFDMQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO8/c1-16(2)9-10-20(11-29-22(25)17(3)4)24-23(26)32-21(12-27-14-30-18(5)6)13-28-15-31-19(7)8/h20-21H,1,3,5,7,9-15H2,2,4,6,8H3,(H,24,26).
What are the key properties of [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate?
[2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 455.55 g/mol, XLogP of 3.97, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-bis(prop-1-en-2-yloxymethoxy)propan-2-yloxycarbonylamino]-5-methylhex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23571697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).