2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)

C44H56O6 — CID 142282317

IUPAC2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)
SMILESC=C(C=O)CO.C=C(C=O)CO.CCCCCC1CCC(c2ccc3cc(-c4ccc5cc(C(COC)COC)ccc5c4)ccc3c2)CC1
InChIInChI=1S/C36H44O2.2C4H6O2/c1-4-5-6-7-26-8-10-27(11-9-26)28-12-13-30-21-31(15-14-29(30)20-28)32-16-17-34-23-35(19-18-33(34)22-32)36(24-37-2)25-38-3;2*1-4(2-5)3-6/h12-23,26-27,36H,4-11,24-25H2,1-3H3;2*2,6H,1,3H2
InChIKeyZYZVNBISMYYSRM-UHFFFAOYSA-N
MW680.93 g/mol
LogP9.36
Rot. Bonds15

About 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)

2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal) (PubChem CID 142282317) has the molecular formula C44H56O6 and a molecular weight of 680.93 g/mol. Its IUPAC name is 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal).

Molecular Properties

Compound Name2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)
PubChem CID142282317
Molecular FormulaC44H56O6
Molecular Weight680.93 g/mol
Exact Mass680.41
IUPAC Name2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)
SMILESC=C(C=O)CO.C=C(C=O)CO.CCCCCC1CCC(c2ccc3cc(-c4ccc5cc(C(COC)COC)ccc5c4)ccc3c2)CC1
InChIInChI=1S/C36H44O2.2C4H6O2/c1-4-5-6-7-26-8-10-27(11-9-26)28-12-13-30-21-31(15-14-29(30)20-28)32-16-17-34-23-35(19-18-33(34)22-32)36(24-37-2)25-38-3;2*1-4(2-5)3-6/h12-23,26-27,36H,4-11,24-25H2,1-3H3;2*2,6H,1,3H2
InChIKeyZYZVNBISMYYSRM-UHFFFAOYSA-N
XLogP9.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.93
LogP ≤ 59.36
H-Bond Donors ≤ 52
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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Related Compounds

1-(4-heptylcyclohexyl)-4-methoxybenzene;2-(hydroxymethyl)prop-2-enal
CID 142282298
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-(hydroxymethyl)prop-2-enal;3-[3-methoxy-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]propoxy]-2-methylidenebut-3-en-1-ol
CID 145411775
[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 155029880
2-(methoxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]naphthalen-2-yl]propan-1-ol;2-methylprop-2-enal
CID 142282721
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-methoxypropan-1-ol
CID 142282381
2-(hydroxymethyl)prop-2-enal;1-[4-[4-[4-methoxy-3-(methoxymethyl)butyl]cyclohexyl]cyclohexyl]-4-pentylbenzene;2-methylprop-2-enal
CID 142282358
[4-methoxy-3-[6-[6-[2-(4-propylcyclohexyl)ethyl]naphthalen-2-yl]naphthalen-2-yl]butyl] 2-(hydroxymethyl)prop-2-enoate;2-methylprop-2-enal
CID 142281777
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[6-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525274
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)?
The IUPAC name of 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal) (CID 142282317) is 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal).
What is the SMILES notation for 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)?
The canonical SMILES for 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal) is C=C(C=O)CO.C=C(C=O)CO.CCCCCC1CCC(c2ccc3cc(-c4ccc5cc(C(COC)COC)ccc5c4)ccc3c2)CC1.
What is the InChIKey of 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)?
The InChIKey is ZYZVNBISMYYSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O2.2C4H6O2/c1-4-5-6-7-26-8-10-27(11-9-26)28-12-13-30-21-31(15-14-29(30)20-28)32-16-17-34-23-35(19-18-33(34)22-32)36(24-37-2)25-38-3;2*1-4(2-5)3-6/h12-23,26-27,36H,4-11,24-25H2,1-3H3;2*2,6H,1,3H2.
What are the key properties of 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal)?
2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal) has a molecular weight of 680.93 g/mol, XLogP of 9.36, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethoxypropan-2-yl)-6-[6-(4-pentylcyclohexyl)naphthalen-2-yl]naphthalene;bis(2-(hydroxymethyl)prop-2-enal) is sourced from PubChem (CID 142282317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).