3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid

C48H78O4 — CID 174897693

IUPAC3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(C1=CCCC1)C1=CCCC1.O=C(O)C(CC1CCCCCCCCC1)=C(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C34H60O2.C14H18O2/c35-34(36)32(28-29-22-16-10-4-1-5-11-17-23-29)33(30-24-18-12-6-2-7-13-19-25-30)31-26-20-14-8-3-9-15-21-27-31;1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12/h29-31H,1-28H2,(H,35,36);6,8H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyWXFFTIZEFCUKMF-UHFFFAOYSA-N
MW719.15 g/mol
LogP14.79
Rot. Bonds8

About 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid

3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid (PubChem CID 174897693) has the molecular formula C48H78O4 and a molecular weight of 719.15 g/mol. Its IUPAC name is 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid
PubChem CID174897693
Molecular FormulaC48H78O4
Molecular Weight719.15 g/mol
Exact Mass718.59
IUPAC Name3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(C1=CCCC1)C1=CCCC1.O=C(O)C(CC1CCCCCCCCC1)=C(C1CCCCCCCCC1)C1CCCCCCCCC1
InChIInChI=1S/C34H60O2.C14H18O2/c35-34(36)32(28-29-22-16-10-4-1-5-11-17-23-29)33(30-24-18-12-6-2-7-13-19-25-30)31-26-20-14-8-3-9-15-21-27-31;1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12/h29-31H,1-28H2,(H,35,36);6,8H,2-5,7,9H2,1H3,(H,15,16)
InChIKeyWXFFTIZEFCUKMF-UHFFFAOYSA-N
XLogP14.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.15
LogP ≤ 514.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid?
The IUPAC name of 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid (CID 174897693) is 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid is CC(C(=O)O)=C(C1=CCCC1)C1=CCCC1.O=C(O)C(CC1CCCCCCCCC1)=C(C1CCCCCCCCC1)C1CCCCCCCCC1.
What is the InChIKey of 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid?
The InChIKey is WXFFTIZEFCUKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60O2.C14H18O2/c35-34(36)32(28-29-22-16-10-4-1-5-11-17-23-29)33(30-24-18-12-6-2-7-13-19-25-30)31-26-20-14-8-3-9-15-21-27-31;1-10(14(15)16)13(11-6-2-3-7-11)12-8-4-5-9-12/h29-31H,1-28H2,(H,35,36);6,8H,2-5,7,9H2,1H3,(H,15,16).
What are the key properties of 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid?
3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid has a molecular weight of 719.15 g/mol, XLogP of 14.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(cyclodecyl)-2-(cyclodecylmethyl)prop-2-enoic acid;3,3-di(cyclopenten-1-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 174897693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).