2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

C29H50O7 — CID 142282727

IUPAC2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C25H44O5.C4H6O2/c1-4-5-6-15-29-24-13-11-21(12-14-24)20-7-9-22(10-8-20)23(17-28-3)18-30-25(27)19(2)16-26;1-4(2-5)3-6/h20-24,26H,2,4-18H2,1,3H3;2,6H,1,3H2
InChIKeyWDSAJEPPMIVDPY-UHFFFAOYSA-N
MW510.71 g/mol
LogP4.65
Rot. Bonds15

About 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate

2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 142282727) has the molecular formula C29H50O7 and a molecular weight of 510.71 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID142282727
Molecular FormulaC29H50O7
Molecular Weight510.71 g/mol
Exact Mass510.36
IUPAC Name2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(OCCCCC)CC2)CC1
InChIInChI=1S/C25H44O5.C4H6O2/c1-4-5-6-15-29-24-13-11-21(12-14-24)20-7-9-22(10-8-20)23(17-28-3)18-30-25(27)19(2)16-26;1-4(2-5)3-6/h20-24,26H,2,4-18H2,1,3H3;2,6H,1,3H2
InChIKeyWDSAJEPPMIVDPY-UHFFFAOYSA-N
XLogP4.65
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[2-[4-[4-[4-(4-butyl-2,6-difluorophenyl)-2,6-difluorophenyl]cyclohexyl]cyclohexyl]-3-methoxypropyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411784
[2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244627
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668
[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710894
[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 134245378
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[4-[6-(4-pentylcyclohexyl)naphthalen-2-yl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411556
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[3-[3-(hydroxymethyl)-2-oxobut-3-enoxy]-2-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411826

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 142282727) is 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C=O)CO.C=C(CO)C(=O)OCC(COC)C1CCC(C2CCC(OCCCCC)CC2)CC1.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is WDSAJEPPMIVDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5.C4H6O2/c1-4-5-6-15-29-24-13-11-21(12-14-24)20-7-9-22(10-8-20)23(17-28-3)18-30-25(27)19(2)16-26;1-4(2-5)3-6/h20-24,26H,2,4-18H2,1,3H3;2,6H,1,3H2.
What are the key properties of 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 510.71 g/mol, XLogP of 4.65, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enal;[3-methoxy-2-[4-(4-pentoxycyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 142282727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).