2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

C34H52O6 — CID 145411675

IUPAC2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CO)c1ccc2c(c1)CCC(CCC1CCC(CCCCC)CC1)C2
InChIInChI=1S/C30H46O4.C4H6O2/c1-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-14-27-18-28(16-15-26(27)17-25)29(20-32)21-34-30(33)22(2)19-31;1-4(2-5)3-6/h15-16,18,23-25,29,31-32H,2-14,17,19-21H2,1H3;2,6H,1,3H2
InChIKeyVGTHYPZKHXSQKB-UHFFFAOYSA-N
MW556.78 g/mol
LogP5.86
Rot. Bonds15

About 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate

2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 145411675) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID145411675
Molecular FormulaC34H52O6
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C=O)CO.C=C(CO)C(=O)OCC(CO)c1ccc2c(c1)CCC(CCC1CCC(CCCCC)CC1)C2
InChIInChI=1S/C30H46O4.C4H6O2/c1-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-14-27-18-28(16-15-26(27)17-25)29(20-32)21-34-30(33)22(2)19-31;1-4(2-5)3-6/h15-16,18,23-25,29,31-32H,2-14,17,19-21H2,1H3;2,6H,1,3H2
InChIKeyVGTHYPZKHXSQKB-UHFFFAOYSA-N
XLogP5.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 145411675) is 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C=O)CO.C=C(CO)C(=O)OCC(CO)c1ccc2c(c1)CCC(CCC1CCC(CCCCC)CC1)C2.
What is the InChIKey of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is VGTHYPZKHXSQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4.C4H6O2/c1-3-4-5-6-23-7-9-24(10-8-23)11-12-25-13-14-27-18-28(16-15-26(27)17-25)29(20-32)21-34-30(33)22(2)19-31;1-4(2-5)3-6/h15-16,18,23-25,29,31-32H,2-14,17,19-21H2,1H3;2,6H,1,3H2.
What are the key properties of 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate?
2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 556.78 g/mol, XLogP of 5.86, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)prop-2-enal;[3-hydroxy-2-[6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 145411675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).