butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane

C38H74O7 — CID 175902846

IUPACbutanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane
SMILESCCCCCCCCCCCCCCOC(CCC)=C(OC)OCCCCCCCCCCCCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C34H68O3.C4H6O4/c1-5-8-10-12-14-16-18-20-22-24-26-28-31-36-33(30-7-3)34(35-4)37-32-29-27-25-23-21-19-17-15-13-11-9-6-2;5-3(6)1-2-4(7)8/h5-32H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyRZOBSDJUXHCBQQ-UHFFFAOYSA-N
MW643.00 g/mol
LogP11.97
Rot. Bonds34

About butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane

butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane (PubChem CID 175902846) has the molecular formula C38H74O7 and a molecular weight of 643.00 g/mol. Its IUPAC name is butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane.

Molecular Properties

Compound Namebutanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane
PubChem CID175902846
Molecular FormulaC38H74O7
Molecular Weight643.00 g/mol
Exact Mass642.54
IUPAC Namebutanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane
SMILESCCCCCCCCCCCCCCOC(CCC)=C(OC)OCCCCCCCCCCCCCC.O=C(O)CCC(=O)O
InChIInChI=1S/C34H68O3.C4H6O4/c1-5-8-10-12-14-16-18-20-22-24-26-28-31-36-33(30-7-3)34(35-4)37-32-29-27-25-23-21-19-17-15-13-11-9-6-2;5-3(6)1-2-4(7)8/h5-32H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyRZOBSDJUXHCBQQ-UHFFFAOYSA-N
XLogP11.97
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.00
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(methoxymethoxy)-1,2-dipentoxypent-1-ene
CID 166757454
azane;4-decoxy-4-oxobutanoic acid
CID 174695471
CID 172796550
CID 172796550
1-[1-(heptoxymethoxy)-1-nonoxypent-1-en-2-yl]oxynonane
CID 166757935
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]heptane
CID 166757505
1-[[(Z)-1,2-dibutoxypent-1-enoxy]methoxy]octane
CID 166758903
1-[1-decoxy-1-(ethoxymethoxy)pent-1-en-2-yl]oxydecane
CID 166757252
bis(butanedioic acid);decane
CID 159628544
12-heptoxycarbonyloxydodecanoic acid
CID 57225474
butanedioic acid;1-hydroperoxyoctadecane
CID 154975384

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane?
The IUPAC name of butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane (CID 175902846) is butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane.
What is the SMILES notation for butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane?
The canonical SMILES for butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane is CCCCCCCCCCCCCCOC(CCC)=C(OC)OCCCCCCCCCCCCCC.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane?
The InChIKey is RZOBSDJUXHCBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O3.C4H6O4/c1-5-8-10-12-14-16-18-20-22-24-26-28-31-36-33(30-7-3)34(35-4)37-32-29-27-25-23-21-19-17-15-13-11-9-6-2;5-3(6)1-2-4(7)8/h5-32H2,1-4H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane?
butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane has a molecular weight of 643.00 g/mol, XLogP of 11.97, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-(1-methoxy-1-tetradecoxypent-1-en-2-yl)oxytetradecane is sourced from PubChem (CID 175902846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).