3,4-bis(hex-5-enyl)phthalate

C20H24O4-2 — CID 21120418

IUPAC3,4-bis(hex-5-enyl)phthalate
SMILESC=CCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCCCC=C
InChIInChI=1S/C20H26O4/c1-3-5-7-9-11-15-13-14-17(19(21)22)18(20(23)24)16(15)12-10-8-6-4-2/h3-4,13-14H,1-2,5-12H2,(H,21,22)(H,23,24)/p-2
InChIKeyRGPULHIVXMGGLM-UHFFFAOYSA-L
MW328.41 g/mol
LogP2.21
Rot. Bonds12

About 3,4-bis(hex-5-enyl)phthalate

3,4-bis(hex-5-enyl)phthalate (PubChem CID 21120418) has the molecular formula C20H24O4-2 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3,4-bis(hex-5-enyl)phthalate.

Molecular Properties

Compound Name3,4-bis(hex-5-enyl)phthalate
PubChem CID21120418
Molecular FormulaC20H24O4-2
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3,4-bis(hex-5-enyl)phthalate
SMILESC=CCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCCCC=C
InChIInChI=1S/C20H26O4/c1-3-5-7-9-11-15-13-14-17(19(21)22)18(20(23)24)16(15)12-10-8-6-4-2/h3-4,13-14H,1-2,5-12H2,(H,21,22)(H,23,24)/p-2
InChIKeyRGPULHIVXMGGLM-UHFFFAOYSA-L
XLogP2.21
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(3-propylsulfanylpropyl)phthalate
CID 21424475
4,5-bis(hex-5-enyl)benzene-1,2-dicarboxamide
CID 90724672
copper 4-butyl-3-methylphthalate
CID 175089468
3,4-bis(3-ethylpentyl)phthalate
CID 23514273
disodium;3,4-diethylphthalate
CID 140970189
3,4-bis(3-ethenoxypropyl)phthalic acid
CID 90257138
3,4-bis(2-methylpropyl)phthalate
CID 22174396
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
2-dec-9-enoxybenzoate
CID 22354189
3,4-dibutylbenzene-1,2-dicarboxamide
CID 175393546
3-nonyl-4-octylphthalic acid
CID 54095595
4-but-3-enyl-3-hydroxy-2-methylbenzoic acid
CID 134504200

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(hex-5-enyl)phthalate?
The IUPAC name of 3,4-bis(hex-5-enyl)phthalate (CID 21120418) is 3,4-bis(hex-5-enyl)phthalate.
What is the SMILES notation for 3,4-bis(hex-5-enyl)phthalate?
The canonical SMILES for 3,4-bis(hex-5-enyl)phthalate is C=CCCCCc1ccc(C(=O)[O-])c(C(=O)[O-])c1CCCCC=C.
What is the InChIKey of 3,4-bis(hex-5-enyl)phthalate?
The InChIKey is RGPULHIVXMGGLM-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26O4/c1-3-5-7-9-11-15-13-14-17(19(21)22)18(20(23)24)16(15)12-10-8-6-4-2/h3-4,13-14H,1-2,5-12H2,(H,21,22)(H,23,24)/p-2.
What are the key properties of 3,4-bis(hex-5-enyl)phthalate?
3,4-bis(hex-5-enyl)phthalate has a molecular weight of 328.41 g/mol, XLogP of 2.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(hex-5-enyl)phthalate is sourced from PubChem (CID 21120418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).