4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal

C33H54O5 — CID 142281998

IUPAC4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(C=O)CO.CCCCCC1CCC(c2ccc(CCC(CO)COC)cc2CC)CC1
InChIInChI=1S/C25H42O2.C4H6O2.C4H6O/c1-4-6-7-8-20-11-14-24(15-12-20)25-16-13-21(17-23(25)5-2)9-10-22(18-26)19-27-3;1-4(2-5)3-6;1-4(2)3-5/h13,16-17,20,22,24,26H,4-12,14-15,18-19H2,1-3H3;2,6H,1,3H2;3H,1H2,2H3
InChIKeyZICFTDPWYVOHFJ-UHFFFAOYSA-N
MW530.79 g/mol
LogP6.79
Rot. Bonds15

About 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal

4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal (PubChem CID 142281998) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal.

Molecular Properties

Compound Name4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
PubChem CID142281998
Molecular FormulaC33H54O5
Molecular Weight530.79 g/mol
Exact Mass530.40
IUPAC Name4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal
SMILESC=C(C)C=O.C=C(C=O)CO.CCCCCC1CCC(c2ccc(CCC(CO)COC)cc2CC)CC1
InChIInChI=1S/C25H42O2.C4H6O2.C4H6O/c1-4-6-7-8-20-11-14-24(15-12-20)25-16-13-21(17-23(25)5-2)9-10-22(18-26)19-27-3;1-4(2-5)3-6;1-4(2)3-5/h13,16-17,20,22,24,26H,4-12,14-15,18-19H2,1-3H3;2,6H,1,3H2;3H,1H2,2H3
InChIKeyZICFTDPWYVOHFJ-UHFFFAOYSA-N
XLogP6.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
CID 142282721
2-methylprop-2-enal;(4-pentylcyclohexyl) 4-[4-[2-(hydroxymethyl)-3-methoxypropyl]phenyl]benzoate
CID 145412026
[4-[3-ethyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(hydroxymethyl)butyl] 2-(methoxymethyl)prop-2-enoate
CID 138711035
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
2-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
CID 145411775
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-(hydroxymethyl)-4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411726
[3-(3-methoxypropyl)-4-(4-methylcyclohexyl)phenyl]methanol;2-methylprop-2-enal
CID 145121920
2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)
CID 142282317
[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411489
2-(methoxymethyl)-5-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]pentan-1-ol
CID 142282850

Frequently Asked Questions

What is the IUPAC name of 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal?
The IUPAC name of 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal (CID 142281998) is 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal.
What is the SMILES notation for 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal?
The canonical SMILES for 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal is C=C(C)C=O.C=C(C=O)CO.CCCCCC1CCC(c2ccc(CCC(CO)COC)cc2CC)CC1.
What is the InChIKey of 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal?
The InChIKey is ZICFTDPWYVOHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O2.C4H6O2.C4H6O/c1-4-6-7-8-20-11-14-24(15-12-20)25-16-13-21(17-23(25)5-2)9-10-22(18-26)19-27-3;1-4(2-5)3-6;1-4(2)3-5/h13,16-17,20,22,24,26H,4-12,14-15,18-19H2,1-3H3;2,6H,1,3H2;3H,1H2,2H3.
What are the key properties of 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal?
4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal has a molecular weight of 530.79 g/mol, XLogP of 6.79, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(methoxymethyl)butan-1-ol;2-(hydroxymethyl)prop-2-enal;2-methylprop-2-enal is sourced from PubChem (CID 142281998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).