1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate

C43H68O11S2-2 — CID 172523838

IUPAC1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate
SMILESCCCCCCCCCCCCOc1ccc(C(CC(=O)CC(c2ccc(OCCCCCCCCCCCC)c(OC)c2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1OC
InChIInChI=1S/C43H70O11S2/c1-5-7-9-11-13-15-17-19-21-23-29-53-38-27-25-35(31-40(38)51-3)42(55(45,46)47)33-37(44)34-43(56(48,49)50)36-26-28-39(41(32-36)52-4)54-30-24-22-20-18-16-14-12-10-8-6-2/h25-28,31-32,42-43H,5-24,29-30,33-34H2,1-4H3,(H,45,46,47)(H,48,49,50)/p-2
InChIKeyRMKORSNMBXLDLO-UHFFFAOYSA-L
MW825.14 g/mol
LogP10.53
Rot. Bonds34

About 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate

1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate (PubChem CID 172523838) has the molecular formula C43H68O11S2-2 and a molecular weight of 825.14 g/mol. Its IUPAC name is 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate.

Molecular Properties

Compound Name1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate
PubChem CID172523838
Molecular FormulaC43H68O11S2-2
Molecular Weight825.14 g/mol
Exact Mass824.42
IUPAC Name1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate
SMILESCCCCCCCCCCCCOc1ccc(C(CC(=O)CC(c2ccc(OCCCCCCCCCCCC)c(OC)c2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1OC
InChIInChI=1S/C43H70O11S2/c1-5-7-9-11-13-15-17-19-21-23-29-53-38-27-25-35(31-40(38)51-3)42(55(45,46)47)33-37(44)34-43(56(48,49)50)36-26-28-39(41(32-36)52-4)54-30-24-22-20-18-16-14-12-10-8-6-2/h25-28,31-32,42-43H,5-24,29-30,33-34H2,1-4H3,(H,45,46,47)(H,48,49,50)/p-2
InChIKeyRMKORSNMBXLDLO-UHFFFAOYSA-L
XLogP10.53
TPSA168.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.14
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
1-(3-methoxy-4-nonoxyphenyl)ethanamine
CID 43129036
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate
CID 19861864
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate?
The IUPAC name of 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate (CID 172523838) is 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate.
What is the SMILES notation for 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate?
The canonical SMILES for 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate is CCCCCCCCCCCCOc1ccc(C(CC(=O)CC(c2ccc(OCCCCCCCCCCCC)c(OC)c2)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1OC.
What is the InChIKey of 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate?
The InChIKey is RMKORSNMBXLDLO-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H70O11S2/c1-5-7-9-11-13-15-17-19-21-23-29-53-38-27-25-35(31-40(38)51-3)42(55(45,46)47)33-37(44)34-43(56(48,49)50)36-26-28-39(41(32-36)52-4)54-30-24-22-20-18-16-14-12-10-8-6-2/h25-28,31-32,42-43H,5-24,29-30,33-34H2,1-4H3,(H,45,46,47)(H,48,49,50)/p-2.
What are the key properties of 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate?
1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate has a molecular weight of 825.14 g/mol, XLogP of 10.53, 34 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-dodecoxy-3-methoxyphenyl)-3-oxopentane-1,5-disulfonate is sourced from PubChem (CID 172523838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).