hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate

C39H72O8 — CID 168985559

IUPAChexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCOCC(COCc1ccccc1)OCCCCCCO.O
InChIInChI=1S/C39H70O7.H2O/c1-3-5-7-9-10-11-20-28-37(27-19-8-6-4-2)46-39(41)45-32-24-15-14-22-30-42-34-38(44-31-23-13-12-21-29-40)35-43-33-36-25-17-16-18-26-36;/h16-18,25-26,37-38,40H,3-15,19-24,27-35H2,1-2H3;1H2
InChIKeyGDIRFFGFVRDFBC-UHFFFAOYSA-N
MW669.00 g/mol
LogP9.53
Rot. Bonds34

About hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate

hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate (PubChem CID 168985559) has the molecular formula C39H72O8 and a molecular weight of 669.00 g/mol. Its IUPAC name is hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate.

Molecular Properties

Compound Namehexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
PubChem CID168985559
Molecular FormulaC39H72O8
Molecular Weight669.00 g/mol
Exact Mass668.52
IUPAC Namehexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCOCC(COCc1ccccc1)OCCCCCCO.O
InChIInChI=1S/C39H70O7.H2O/c1-3-5-7-9-10-11-20-28-37(27-19-8-6-4-2)46-39(41)45-32-24-15-14-22-30-42-34-38(44-31-23-13-12-21-29-40)35-43-33-36-25-17-16-18-26-36;/h16-18,25-26,37-38,40H,3-15,19-24,27-35H2,1-2H3;1H2
InChIKeyGDIRFFGFVRDFBC-UHFFFAOYSA-N
XLogP9.53
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.00
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate
CID 168985477
heptadecan-9-yl 8-[(2S)-2-(8-heptadecan-9-yloxy-8-oxooctoxy)-3-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoate
CID 168985579
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
2-butyloctyl 8-[2-[8-oxo-8-(2-pentylheptoxy)octoxy]-3-[2-[2-[2-(2-phenylmethoxyethylperoxy)ethylperoxy]ethylperoxy]ethoxy]propoxy]octanoate
CID 169059655
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
4-phenylmethoxynonadecan-1-ol
CID 15735676
(7S)-7,10-bis(phenylmethoxy)decan-1-ol
CID 25269371
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282

Frequently Asked Questions

What is the IUPAC name of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate?
The IUPAC name of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate (CID 168985559) is hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate.
What is the SMILES notation for hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate?
The canonical SMILES for hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate is CCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCOCC(COCc1ccccc1)OCCCCCCO.O.
What is the InChIKey of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate?
The InChIKey is GDIRFFGFVRDFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O7.H2O/c1-3-5-7-9-10-11-20-28-37(27-19-8-6-4-2)46-39(41)45-32-24-15-14-22-30-42-34-38(44-31-23-13-12-21-29-40)35-43-33-36-25-17-16-18-26-36;/h16-18,25-26,37-38,40H,3-15,19-24,27-35H2,1-2H3;1H2.
What are the key properties of hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate?
hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate has a molecular weight of 669.00 g/mol, XLogP of 9.53, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 6-[2-(6-hydroxyhexoxy)-3-phenylmethoxypropoxy]hexyl carbonate;hydrate is sourced from PubChem (CID 168985559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).